piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate

C31H35N9O2 — CID 166035833

About piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate

piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate (PubChem CID 166035833) has the molecular formula C31H35N9O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
• PubChem CID: 166035833
• Molecular Formula: C31H35N9O2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.29
• IUPAC Name: piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCC(C(=O)OC6CCNCC6)CC5)cc4)n3)n2)n1
• InChI: InChI=1S/C31H35N9O2/c1-21-3-2-4-26(35-21)29-33-17-11-27(38-29)37-28-12-18-34-31(39-28)36-23-5-7-24(8-6-23)40-19-13-22(14-20-40)30(41)42-25-9-15-32-16-10-25/h2-8,11-12,17-18,22,25,32H,9-10,13-16,19-20H2,1H3,(H2,33,34,36,37,38,39)
• InChIKey: MCSJIOQGUPEBDW-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 130.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate?

The IUPAC name of piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate (CID 166035833) is piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate.

What is the SMILES notation for piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate?

The canonical SMILES for piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(N5CCC(C(=O)OC6CCNCC6)CC5)cc4)n3)n2)n1.

What is the InChIKey of piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate?

The InChIKey is MCSJIOQGUPEBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O2/c1-21-3-2-4-26(35-21)29-33-17-11-27(38-29)37-28-12-18-34-31(39-28)36-23-5-7-24(8-6-23)40-19-13-22(14-20-40)30(41)42-25-9-15-32-16-10-25/h2-8,11-12,17-18,22,25,32H,9-10,13-16,19-20H2,1H3,(H2,33,34,36,37,38,39).

What are the key properties of piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate?

piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate has a molecular weight of 565.68 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 166035833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).