2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide

C32H33N7O — CID 145287988

About 2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide

2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide (PubChem CID 145287988) has the molecular formula C32H33N7O and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide
• PubChem CID: 145287988
• Molecular Formula: C32H33N7O
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.27
• IUPAC Name: 2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide
• SMILES: O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(C4=CCNCC4)c(N=C4CCCCC4)n3)cc2)c1
• InChI: InChI=1S/C32H33N7O/c40-31(37-26-12-13-26)24-16-19-34-28(20-24)11-8-22-6-9-27(10-7-22)38-32-35-21-29(23-14-17-33-18-15-23)30(39-32)36-25-4-2-1-3-5-25/h6-7,9-10,14,16,19-21,26,33H,1-5,12-13,15,17-18H2,(H,37,40)(H,35,38,39)
• InChIKey: SYGSELWZYYPNIY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 104.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide?

The IUPAC name of 2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide (CID 145287988) is 2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide.

What is the SMILES notation for 2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide?

The canonical SMILES for 2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide is O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(C4=CCNCC4)c(N=C4CCCCC4)n3)cc2)c1.

What is the InChIKey of 2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide?

The InChIKey is SYGSELWZYYPNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O/c40-31(37-26-12-13-26)24-16-19-34-28(20-24)11-8-22-6-9-27(10-7-22)38-32-35-21-29(23-14-17-33-18-15-23)30(39-32)36-25-4-2-1-3-5-25/h6-7,9-10,14,16,19-21,26,33H,1-5,12-13,15,17-18H2,(H,37,40)(H,35,38,39).

What are the key properties of 2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide?

2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide has a molecular weight of 531.66 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[4-(cyclohexylideneamino)-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-4-carboxamide is sourced from PubChem (CID 145287988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).