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

C31H29FN6O3 — CID 135198295

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

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(3-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 135198295) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 g/mol. Its IUPAC name is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(3-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(3-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• PubChem CID: 135198295
• Molecular Formula: C31H29FN6O3
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(3-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• SMILES: Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4cccc(F)c4)c3=O)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C31H29FN6O3/c1-37-15-24(27-29(33)34-18-35-30(27)37)20-5-7-23(8-6-20)36-31(40)26-17-38(14-19-9-11-41-12-10-19)16-25(28(26)39)21-3-2-4-22(32)13-21/h2-8,13,15-19H,9-12,14H2,1H3,(H,36,40)(H2,33,34,35)
• InChIKey: MYRCTKCEUUSBDZ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 117.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(3-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 135198295) is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(3-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

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

The canonical SMILES for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(3-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4cccc(F)c4)c3=O)cc2)c2c(N)ncnc21.

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

The InChIKey is MYRCTKCEUUSBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O3/c1-37-15-24(27-29(33)34-18-35-30(27)37)20-5-7-23(8-6-20)36-31(40)26-17-38(14-19-9-11-41-12-10-19)16-25(28(26)39)21-3-2-4-22(32)13-21/h2-8,13,15-19H,9-12,14H2,1H3,(H,36,40)(H2,33,34,35).

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

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(3-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 552.61 g/mol, XLogP of 4.86, 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-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(3-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 135198295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).