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

C30H27FN6O3 — CID 135198033

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

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 135198033) has the molecular formula C30H27FN6O3 and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• PubChem CID: 135198033
• Molecular Formula: C30H27FN6O3
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.21
• IUPAC Name: N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• SMILES: Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCCO4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C30H27FN6O3/c1-36-14-23(26-28(32)33-17-34-29(26)36)18-6-10-21(11-7-18)35-30(39)25-16-37(13-22-3-2-12-40-22)15-24(27(25)38)19-4-8-20(31)9-5-19/h4-11,14-17,22H,2-3,12-13H2,1H3,(H,35,39)(H2,32,33,34)
• InChIKey: ZIEVFEZSDLFCCS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 117.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.62
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-(4-fluorophenyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide?

The IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide (CID 135198033) is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide is Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCCO4)cc(-c4ccc(F)cc4)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-(4-fluorophenyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide?

The InChIKey is ZIEVFEZSDLFCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O3/c1-36-14-23(26-28(32)33-17-34-29(26)36)18-6-10-21(11-7-18)35-30(39)25-16-37(13-22-3-2-12-40-22)15-24(27(25)38)19-4-8-20(31)9-5-19/h4-11,14-17,22H,2-3,12-13H2,1H3,(H,35,39)(H2,32,33,34).

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

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 4.62, 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-(4-fluorophenyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 135198033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).