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

C26H29ClN6O4 — CID 129053536

IUPAC(2R)-2-[3-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
SMILESCOc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(NC(C)C)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H29ClN6O4/c1-14(2)30-26-29-11-20(27)23(32-26)17-9-19-21(28-10-17)12-33(25(19)36)15(3)24(35)31-22(13-34)16-6-5-7-18(8-16)37-4/h5-11,14-15,22,34H,12-13H2,1-4H3,(H,31,35)(H,29,30,32)/t15-,22-/m1/s1
InChIKeyPDRRVSIYKCOZAK-IVZQSRNASA-N
MW525.01 g/mol
LogP3.21
Rot. Bonds9

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

(2R)-2-[3-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide (PubChem CID 129053536) has the molecular formula C26H29ClN6O4 and a molecular weight of 525.01 g/mol. Its IUPAC name is (2R)-2-[3-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[3-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
PubChem CID129053536
Molecular FormulaC26H29ClN6O4
Molecular Weight525.01 g/mol
Exact Mass524.19
IUPAC Name(2R)-2-[3-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
SMILESCOc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(NC(C)C)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H29ClN6O4/c1-14(2)30-26-29-11-20(27)23(32-26)17-9-19-21(28-10-17)12-33(25(19)36)15(3)24(35)31-22(13-34)16-6-5-7-18(8-16)37-4/h5-11,14-15,22,34H,12-13H2,1-4H3,(H,31,35)(H,29,30,32)/t15-,22-/m1/s1
InChIKeyPDRRVSIYKCOZAK-IVZQSRNASA-N
XLogP3.21
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[3-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide (CID 129053536) is (2R)-2-[3-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[3-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[3-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide is COc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(NC(C)C)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[3-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?
The InChIKey is PDRRVSIYKCOZAK-IVZQSRNASA-N. The full InChI is InChI=1S/C26H29ClN6O4/c1-14(2)30-26-29-11-20(27)23(32-26)17-9-19-21(28-10-17)12-33(25(19)36)15(3)24(35)31-22(13-34)16-6-5-7-18(8-16)37-4/h5-11,14-15,22,34H,12-13H2,1-4H3,(H,31,35)(H,29,30,32)/t15-,22-/m1/s1.
What are the key properties of (2R)-2-[3-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?
(2R)-2-[3-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide has a molecular weight of 525.01 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 129053536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).