N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide

C31H30N6O3 — CID 122512879

About N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide

N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide (PubChem CID 122512879) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide
• PubChem CID: 122512879
• Molecular Formula: C31H30N6O3
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.24
• IUPAC Name: N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide
• SMILES: Cc1cc(C)n(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(-c2cn(C3CC(CO)C3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C31H30N6O3/c1-18-12-19(2)37(23-6-4-3-5-7-23)31(40)26(18)30(39)35-22-10-8-21(9-11-22)25-15-36(24-13-20(14-24)16-38)29-27(25)28(32)33-17-34-29/h3-12,15,17,20,24,38H,13-14,16H2,1-2H3,(H,35,39)(H2,32,33,34)
• InChIKey: QXOXFDWGPZAPNC-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 128.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide?

The IUPAC name of N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide (CID 122512879) is N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide is Cc1cc(C)n(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(-c2cn(C3CC(CO)C3)c3ncnc(N)c23)cc1.

What is the InChIKey of N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide?

The InChIKey is QXOXFDWGPZAPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-18-12-19(2)37(23-6-4-3-5-7-23)31(40)26(18)30(39)35-22-10-8-21(9-11-22)25-15-36(24-13-20(14-24)16-38)29-27(25)28(32)33-17-34-29/h3-12,15,17,20,24,38H,13-14,16H2,1-2H3,(H,35,39)(H2,32,33,34).

What are the key properties of N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide?

N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide is sourced from PubChem (CID 122512879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).