N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide

C27H28N8O — CID 167648390

About N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide

N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 167648390) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide
• PubChem CID: 167648390
• Molecular Formula: C27H28N8O
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.24
• IUPAC Name: N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(NC(=O)C5CCNCC5)cc4)n3)n2)n1
• InChI: InChI=1S/C27H28N8O/c1-18-3-2-4-22(31-18)26-30-16-12-24(35-26)33-23-11-15-29-25(34-23)17-19-5-7-21(8-6-19)32-27(36)20-9-13-28-14-10-20/h2-8,11-12,15-16,20,28H,9-10,13-14,17H2,1H3,(H,32,36)(H,29,30,33,34,35)
• InChIKey: QFDFGCYLXUTBKB-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 117.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide?

The IUPAC name of N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide (CID 167648390) is N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide?

The canonical SMILES for N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide is Cc1cccc(-c2nccc(Nc3ccnc(Cc4ccc(NC(=O)C5CCNCC5)cc4)n3)n2)n1.

What is the InChIKey of N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide?

The InChIKey is QFDFGCYLXUTBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O/c1-18-3-2-4-22(31-18)26-30-16-12-24(35-26)33-23-11-15-29-25(34-23)17-19-5-7-21(8-6-19)32-27(36)20-9-13-28-14-10-20/h2-8,11-12,15-16,20,28H,9-10,13-14,17H2,1H3,(H,32,36)(H,29,30,33,34,35).

What are the key properties of N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide?

N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 480.58 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 167648390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).