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2D Structure
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

1 2D Structure

2D Structure

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