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

C28H30ClFN6O5 — CID 137478805

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

2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 137478805) has the molecular formula C28H30ClFN6O5 and a molecular weight of 585.04 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

• Compound Name: 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
• PubChem CID: 137478805
• Molecular Formula: C28H30ClFN6O5
• Molecular Weight: 585.04 g/mol
• Exact Mass: 584.20
• IUPAC Name: 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
• SMILES: COc1cc(F)cc(C(CO)NC(=O)C(C)N2Cc3ncc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C28H30ClFN6O5/c1-15(26(38)34-24(14-37)16-7-18(30)10-20(8-16)40-2)36-13-23-21(27(36)39)9-17(11-31-23)25-22(29)12-32-28(35-25)33-19-3-5-41-6-4-19/h7-12,15,19,24,37H,3-6,13-14H2,1-2H3,(H,34,38)(H,32,33,35)
• InChIKey: MMRFBAAYXFQBMP-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 138.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.04
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

The IUPAC name of 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 137478805) is 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

What is the SMILES notation for 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

The canonical SMILES for 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is COc1cc(F)cc(C(CO)NC(=O)C(C)N2Cc3ncc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1.

What is the InChIKey of 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

The InChIKey is MMRFBAAYXFQBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O5/c1-15(26(38)34-24(14-37)16-7-18(30)10-20(8-16)40-2)36-13-23-21(27(36)39)9-17(11-31-23)25-22(29)12-32-28(35-25)33-19-3-5-41-6-4-19/h7-12,15,19,24,37H,3-6,13-14H2,1-2H3,(H,34,38)(H,32,33,35).

What are the key properties of 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?

2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 585.04 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 137478805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).