CAS 171887-04-0

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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

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 Formula	C₁₁H₁₄ClN₅O₂
Molecular Weight	283.71 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	283.0836024 g/mol
Monoisotopic Mass	283.0836024 g/mol
Topological Polar Surface Area	113 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	343
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1