N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C32H31FN6O3 — CID 135198040

About N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 135198040) has the molecular formula C32H31FN6O3 and a molecular weight of 566.64 g/mol. Its IUPAC name is N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• PubChem CID: 135198040
• Molecular Formula: C32H31FN6O3
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.24
• IUPAC Name: N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• SMILES: Cc1nc(N)c2c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3)cn(C)c2n1
• InChI: InChI=1S/C32H31FN6O3/c1-19-35-30(34)28-25(16-38(2)31(28)36-19)21-5-9-24(10-6-21)37-32(41)27-18-39(15-20-11-13-42-14-12-20)17-26(29(27)40)22-3-7-23(33)8-4-22/h3-10,16-18,20H,11-15H2,1-2H3,(H,37,41)(H2,34,35,36)
• InChIKey: MWCJYALAMCYPDD-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 117.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 135198040) is N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is Cc1nc(N)c2c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3)cn(C)c2n1.

What is the InChIKey of N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The InChIKey is MWCJYALAMCYPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3/c1-19-35-30(34)28-25(16-38(2)31(28)36-19)21-5-9-24(10-6-21)37-32(41)27-18-39(15-20-11-13-42-14-12-20)17-26(29(27)40)22-3-7-23(33)8-4-22/h3-10,16-18,20H,11-15H2,1-2H3,(H,37,41)(H2,34,35,36).

What are the key properties of N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 566.64 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-2,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 135198040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).