N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide

C32H33BClN7O — CID 171626873

About N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide

N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide (PubChem CID 171626873) has the molecular formula C32H33BClN7O and a molecular weight of 577.93 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide
• PubChem CID: 171626873
• Molecular Formula: C32H33BClN7O
• Molecular Weight: 577.93 g/mol
• Exact Mass: 577.25
• IUPAC Name: N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide
• SMILES: N#CB1CCN(CCCCCC(=O)Nc2cncc(Nc3ncc(Cl)c(-c4cccc(-c5ccccc5)c4)n3)c2)CC1
• InChI: InChI=1S/C32H33BClN7O/c34-29-22-37-32(40-31(29)26-11-7-10-25(18-26)24-8-3-1-4-9-24)39-28-19-27(20-36-21-28)38-30(42)12-5-2-6-15-41-16-13-33(23-35)14-17-41/h1,3-4,7-11,18-22H,2,5-6,12-17H2,(H,38,42)(H,37,39,40)
• InChIKey: CQLBWTVFKRQKJX-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.93
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide?

The IUPAC name of N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide (CID 171626873) is N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide?

The canonical SMILES for N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide is N#CB1CCN(CCCCCC(=O)Nc2cncc(Nc3ncc(Cl)c(-c4cccc(-c5ccccc5)c4)n3)c2)CC1.

What is the InChIKey of N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide?

The InChIKey is CQLBWTVFKRQKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BClN7O/c34-29-22-37-32(40-31(29)26-11-7-10-25(18-26)24-8-3-1-4-9-24)39-28-19-27(20-36-21-28)38-30(42)12-5-2-6-15-41-16-13-33(23-35)14-17-41/h1,3-4,7-11,18-22H,2,5-6,12-17H2,(H,38,42)(H,37,39,40).

What are the key properties of N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide?

N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide has a molecular weight of 577.93 g/mol, XLogP of 6.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-6-(4-cyano-1,4-azaborinan-1-yl)hexanamide is sourced from PubChem (CID 171626873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).