(2R)-2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]propanamide

C28H30ClFN6O4 — CID 129052951

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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]propanamide
SMILESCc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1F
InChIInChI=1S/C28H30ClFN6O4/c1-15-4-3-5-19(24(15)30)23(14-37)34-26(38)16(2)36-13-22-20(27(36)39)10-17(11-31-22)25-21(29)12-32-28(35-25)33-18-6-8-40-9-7-18/h3-5,10-12,16,18,23,37H,6-9,13-14H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,23-/m1/s1
InChIKeyNJKDJKYRHCLBBA-WAIKUNEKSA-N
MW569.04 g/mol
LogP3.42
Rot. Bonds8

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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]propanamide (PubChem CID 129052951) has the molecular formula C28H30ClFN6O4 and a molecular weight of 569.04 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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]propanamide
PubChem CID129052951
Molecular FormulaC28H30ClFN6O4
Molecular Weight569.04 g/mol
Exact Mass568.20
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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]propanamide
SMILESCc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1F
InChIInChI=1S/C28H30ClFN6O4/c1-15-4-3-5-19(24(15)30)23(14-37)34-26(38)16(2)36-13-22-20(27(36)39)10-17(11-31-22)25-21(29)12-32-28(35-25)33-18-6-8-40-9-7-18/h3-5,10-12,16,18,23,37H,6-9,13-14H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,23-/m1/s1
InChIKeyNJKDJKYRHCLBBA-WAIKUNEKSA-N
XLogP3.42
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.04
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]propanamide (CID 129052951) 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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]propanamide is Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1F.
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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is NJKDJKYRHCLBBA-WAIKUNEKSA-N. The full InChI is InChI=1S/C28H30ClFN6O4/c1-15-4-3-5-19(24(15)30)23(14-37)34-26(38)16(2)36-13-22-20(27(36)39)10-17(11-31-22)25-21(29)12-32-28(35-25)33-18-6-8-40-9-7-18/h3-5,10-12,16,18,23,37H,6-9,13-14H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,23-/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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]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)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 569.04 g/mol, XLogP of 3.42, 8 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-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(2-fluoro-3-methylphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129052951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).