5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide

C31H25FN8O — CID 135256777

About 5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide

5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide (PubChem CID 135256777) has the molecular formula C31H25FN8O and a molecular weight of 544.59 g/mol. Its IUPAC name is 5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide
• PubChem CID: 135256777
• Molecular Formula: C31H25FN8O
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.21
• IUPAC Name: 5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide
• SMILES: Cc1cc(Nc2cccc(C#N)c2)nc(-c2ccc(C(=O)NC(C)c3ccc(-c4ccc(F)nc4C)nc3)nc2)n1
• InChI: InChI=1S/C31H25FN8O/c1-18-13-29(39-24-6-4-5-21(14-24)15-33)40-30(36-18)23-8-11-27(35-17-23)31(41)38-19(2)22-7-10-26(34-16-22)25-9-12-28(32)37-20(25)3/h4-14,16-17,19H,1-3H3,(H,38,41)(H,36,39,40)
• InChIKey: GOGBTUSLSOKAFR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide?

The IUPAC name of 5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide (CID 135256777) is 5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide is Cc1cc(Nc2cccc(C#N)c2)nc(-c2ccc(C(=O)NC(C)c3ccc(-c4ccc(F)nc4C)nc3)nc2)n1.

What is the InChIKey of 5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide?

The InChIKey is GOGBTUSLSOKAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN8O/c1-18-13-29(39-24-6-4-5-21(14-24)15-33)40-30(36-18)23-8-11-27(35-17-23)31(41)38-19(2)22-7-10-26(34-16-22)25-9-12-28(32)37-20(25)3/h4-14,16-17,19H,1-3H3,(H,38,41)(H,36,39,40).

What are the key properties of 5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide?

5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide has a molecular weight of 544.59 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]-N-[1-[6-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 135256777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).