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Also known as: 171887-04-0, N-(2-amino-4-chloro-6-(((1r,4s)-4-(hydroxymethyl)-cyclopent-2-en-1-yl)amino)pyrimidin-5-yl)formamide, (1r-cis)-n-[2-amino-4-chloro-6-[[4-(hydroxymethyl)-2-cyclopenten-1-yl]amino]-5-pyrimidinyl]-formamid, N-[2-amino-4-chloro-6-[[(1r,4s)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-5-yl]formamide, (1s,4r)-4-[(2-amino-6-chloro-5-formamide-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol, Schembl331086
Molecular Formula
C11H14ClN5O2
Molecular Weight
283.71  g/mol
InChI Key
OSFRHUVOPNVUGL-RQJHMYQMSA-N

CAS 171887-04-0
1 2D Structure

CAS 171887-04-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[2-amino-4-chloro-6-[[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-5-yl]formamide
2.1.2 InChI
InChI=1S/C11H14ClN5O2/c12-9-8(14-5-19)10(17-11(13)16-9)15-7-2-1-6(3-7)4-18/h1-2,5-7,18H,3-4H2,(H,14,19)(H3,13,15,16,17)/t6-,7+/m1/s1
2.1.3 InChI Key
OSFRHUVOPNVUGL-RQJHMYQMSA-N
2.1.4 Canonical SMILES
C1C(C=CC1NC2=C(C(=NC(=N2)N)Cl)NC=O)CO
2.1.5 Isomeric SMILES
C1[C@@H](C=C[C@@H]1NC2=C(C(=NC(=N2)N)Cl)NC=O)CO
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 171887-04-0

2. N-(2-amino-4-chloro-6-(((1r,4s)-4-(hydroxymethyl)-cyclopent-2-en-1-yl)amino)pyrimidin-5-yl)formamide

3. (1r-cis)-n-[2-amino-4-chloro-6-[[4-(hydroxymethyl)-2-cyclopenten-1-yl]amino]-5-pyrimidinyl]-formamid

4. N-[2-amino-4-chloro-6-[[(1r,4s)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-5-yl]formamide

5. (1s,4r)-4-[(2-amino-6-chloro-5-formamide-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

6. Schembl331086

7. Zinc33963236

8. Akos016010720

9. Ac-27025

10. (1 S,4r)-4-[(2-amino-6-chloro-5-formamido-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

11. (1s 4r)-4-[(2-amino-6chloro-5-formamido-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

12. (1s, 4r)-4[(-2-amino-6-chloro-5-formamido-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

13. (1s,4r)-4-[(2-amino-6-chloro-5-formamido-4-pyrimidinyl)amino]-2- Cyclopentene-1-methanol

14. (1s,4r)-4-[(2-amino-6-chloro-5-formamido-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

15. (1s,4r)-4-[(2-amino-6chloro-5-formamido-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

16. (1s,4r)-4-[(2amino-6-chloro-5-formamido-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

17. (1r, 4 S)-1-[(2-amino-6-chloro-5-formamido-4-pyrimidinyl) Amino]-4-(hydroxymethyl)-2-cylopentene

18. (1r,4s)-1-[(2-amino-6-chloro-5 Formamido-4-pyrimidinyl)amino]-4-(hydroxymethyl)-2-cyclopentene

19. (1r,4s)-1-[(2-amino-6-chloro-5-formamido-4-pyrimidinyl)amino]-4-(hydroxymethyl)-2-cyclopentene

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 283.71 g/mol
Molecular Formula C11H14ClN5O2
XLogP30.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass283.0836024 g/mol
Monoisotopic Mass283.0836024 g/mol
Topological Polar Surface Area113 Ų
Heavy Atom Count19
Formal Charge0
Complexity343
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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