N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide

C35H39N9O — CID 169204004

About N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide

N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide (PubChem CID 169204004) has the molecular formula C35H39N9O and a molecular weight of 601.76 g/mol. Its IUPAC name is N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide.

Molecular Properties

• Compound Name: N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide
• PubChem CID: 169204004
• Molecular Formula: C35H39N9O
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.33
• IUPAC Name: N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(CCN4C(c5ncccc5C)CCCC4c4ncccc4C)c3)n2)ccc1CNC=O
• InChI: InChI=1S/C35H39N9O/c1-24-7-5-14-37-33(24)31-9-4-10-32(34-25(2)8-6-15-38-34)44(31)18-17-43-22-29(21-40-43)41-35-39-16-13-30(42-35)27-11-12-28(20-36-23-45)26(3)19-27/h5-8,11-16,19,21-23,31-32H,4,9-10,17-18,20H2,1-3H3,(H,36,45)(H,39,41,42)
• InChIKey: AQRWEDJWJTYCEP-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide?

The IUPAC name of N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide (CID 169204004) is N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide.

What is the SMILES notation for N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide?

The canonical SMILES for N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide is Cc1cc(-c2ccnc(Nc3cnn(CCN4C(c5ncccc5C)CCCC4c4ncccc4C)c3)n2)ccc1CNC=O.

What is the InChIKey of N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide?

The InChIKey is AQRWEDJWJTYCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N9O/c1-24-7-5-14-37-33(24)31-9-4-10-32(34-25(2)8-6-15-38-34)44(31)18-17-43-22-29(21-40-43)41-35-39-16-13-30(42-35)27-11-12-28(20-36-23-45)26(3)19-27/h5-8,11-16,19,21-23,31-32H,4,9-10,17-18,20H2,1-3H3,(H,36,45)(H,39,41,42).

What are the key properties of N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide?

N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide has a molecular weight of 601.76 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[1-[2-[2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]formamide is sourced from PubChem (CID 169204004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).