N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide

C30H29N7O3 — CID 122512869

About N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide

N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide (PubChem CID 122512869) has the molecular formula C30H29N7O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 122512869
• Molecular Formula: C30H29N7O3
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide
• SMILES: NCc1ccccc1-n1cccc(C(=O)Nc2ccc(-c3cn(C4CC(CO)C4)c4ncnc(N)c34)cc2)c1=O
• InChI: InChI=1S/C30H29N7O3/c31-14-20-4-1-2-6-25(20)36-11-3-5-23(30(36)40)29(39)35-21-9-7-19(8-10-21)24-15-37(22-12-18(13-22)16-38)28-26(24)27(32)33-17-34-28/h1-11,15,17-18,22,38H,12-14,16,31H2,(H,35,39)(H2,32,33,34)
• InChIKey: ANNVHVCLXNHRGC-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 154.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide (CID 122512869) is N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide is NCc1ccccc1-n1cccc(C(=O)Nc2ccc(-c3cn(C4CC(CO)C4)c4ncnc(N)c34)cc2)c1=O.

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

The InChIKey is ANNVHVCLXNHRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3/c31-14-20-4-1-2-6-25(20)36-11-3-5-23(30(36)40)29(39)35-21-9-7-19(8-10-21)24-15-37(22-12-18(13-22)16-38)28-26(24)27(32)33-17-34-28/h1-11,15,17-18,22,38H,12-14,16,31H2,(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]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide?

N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 3.49, 7 rotatable bonds, 4 hydrogen bond donors, and 9 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]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 122512869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).