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

C26H25ClFN9O4 — CID 137478493

IUPAC(2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H25ClFN9O4/c1-13(24(39)32-21(12-38)14-4-16(28)7-17(5-14)41-3)37-11-20-18(25(37)40)6-15(8-29-20)23-19(27)9-30-26(34-23)33-22-10-31-36(2)35-22/h4-10,13,21,38H,11-12H2,1-3H3,(H,32,39)(H,30,33,34,35)/t13-,21-/m1/s1
InChIKeyQJDYFGBIIRPQJA-LRTDBIEQSA-N
MW582.00 g/mol
LogP2.41
Rot. Bonds9

About (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

(2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 137478493) has the molecular formula C26H25ClFN9O4 and a molecular weight of 582.00 g/mol. Its IUPAC name is (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID137478493
Molecular FormulaC26H25ClFN9O4
Molecular Weight582.00 g/mol
Exact Mass581.17
IUPAC Name(2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H25ClFN9O4/c1-13(24(39)32-21(12-38)14-4-16(28)7-17(5-14)41-3)37-11-20-18(25(37)40)6-15(8-29-20)23-19(27)9-30-26(34-23)33-22-10-31-36(2)35-22/h4-10,13,21,38H,11-12H2,1-3H3,(H,32,39)(H,30,33,34,35)/t13-,21-/m1/s1
InChIKeyQJDYFGBIIRPQJA-LRTDBIEQSA-N
XLogP2.41
TPSA160.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.00
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 137478493) is (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ncc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is QJDYFGBIIRPQJA-LRTDBIEQSA-N. The full InChI is InChI=1S/C26H25ClFN9O4/c1-13(24(39)32-21(12-38)14-4-16(28)7-17(5-14)41-3)37-11-20-18(25(37)40)6-15(8-29-20)23-19(27)9-30-26(34-23)33-22-10-31-36(2)35-22/h4-10,13,21,38H,11-12H2,1-3H3,(H,32,39)(H,30,33,34,35)/t13-,21-/m1/s1.
What are the key properties of (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 582.00 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 137478493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).