(2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide

C27H30ClN7O5 — CID 129053151

IUPAC(2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide
SMILESCOc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C27H30ClN7O5/c1-15(25(37)33-22(14-36)20-4-3-5-23(32-20)39-2)35-13-21-18(26(35)38)10-16(11-29-21)24-19(28)12-30-27(34-24)31-17-6-8-40-9-7-17/h3-5,10-12,15,17,22,36H,6-9,13-14H2,1-2H3,(H,33,37)(H,30,31,34)/t15-,22-/m1/s1
InChIKeyWNKDRFCOQJWFKK-IVZQSRNASA-N
MW568.03 g/mol
LogP2.38
Rot. Bonds9

About (2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide

(2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide (PubChem CID 129053151) has the molecular formula C27H30ClN7O5 and a molecular weight of 568.03 g/mol. Its IUPAC name is (2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide
PubChem CID129053151
Molecular FormulaC27H30ClN7O5
Molecular Weight568.03 g/mol
Exact Mass567.20
IUPAC Name(2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide
SMILESCOc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C27H30ClN7O5/c1-15(25(37)33-22(14-36)20-4-3-5-23(32-20)39-2)35-13-21-18(26(35)38)10-16(11-29-21)24-19(28)12-30-27(34-24)31-17-6-8-40-9-7-17/h3-5,10-12,15,17,22,36H,6-9,13-14H2,1-2H3,(H,33,37)(H,30,31,34)/t15-,22-/m1/s1
InChIKeyWNKDRFCOQJWFKK-IVZQSRNASA-N
XLogP2.38
TPSA151.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.03
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide (CID 129053151) is (2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide is COc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)n1.
What is the InChIKey of (2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide?
The InChIKey is WNKDRFCOQJWFKK-IVZQSRNASA-N. The full InChI is InChI=1S/C27H30ClN7O5/c1-15(25(37)33-22(14-36)20-4-3-5-23(32-20)39-2)35-13-21-18(26(35)38)10-16(11-29-21)24-19(28)12-30-27(34-24)31-17-6-8-40-9-7-17/h3-5,10-12,15,17,22,36H,6-9,13-14H2,1-2H3,(H,33,37)(H,30,31,34)/t15-,22-/m1/s1.
What are the key properties of (2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide?
(2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide has a molecular weight of 568.03 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(6-methoxy-2-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 129053151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).