5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide

C29H27N9O — CID 137280220

About 5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide

5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide (PubChem CID 137280220) has the molecular formula C29H27N9O and a molecular weight of 517.60 g/mol. Its IUPAC name is 5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide
• PubChem CID: 137280220
• Molecular Formula: C29H27N9O
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.23
• IUPAC Name: 5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide
• SMILES: C/N=C/c1cc(Nc2cc(C)nc(-c3ccc(C(=O)NC(C)c4ccc(-c5ccccc5)nc4)nc3)n2)n[nH]1
• InChI: InChI=1S/C29H27N9O/c1-18-13-26(35-27-14-23(17-30-3)37-38-27)36-28(33-18)22-10-12-25(32-16-22)29(39)34-19(2)21-9-11-24(31-15-21)20-7-5-4-6-8-20/h4-17,19H,1-3H3,(H,34,39)(H2,33,35,36,37,38)/b30-17+
• InChIKey: BBPDNAFFGNWVQV-OCSSWDANSA-N
• XLogP: 4.92
• TPSA: 133.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide?

The IUPAC name of 5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide (CID 137280220) is 5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide is C/N=C/c1cc(Nc2cc(C)nc(-c3ccc(C(=O)NC(C)c4ccc(-c5ccccc5)nc4)nc3)n2)n[nH]1.

What is the InChIKey of 5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide?

The InChIKey is BBPDNAFFGNWVQV-OCSSWDANSA-N. The full InChI is InChI=1S/C29H27N9O/c1-18-13-26(35-27-14-23(17-30-3)37-38-27)36-28(33-18)22-10-12-25(32-16-22)29(39)34-19(2)21-9-11-24(31-15-21)20-7-5-4-6-8-20/h4-17,19H,1-3H3,(H,34,39)(H2,33,35,36,37,38)/b30-17+.

What are the key properties of 5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide?

5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide has a molecular weight of 517.60 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-methyl-6-[[5-(methyliminomethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-N-[1-(6-phenyl-3-pyridinyl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 137280220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).