N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide

C32H41N7O — CID 142123987

About N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide

N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 142123987) has the molecular formula C32H41N7O and a molecular weight of 539.73 g/mol. Its IUPAC name is N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide
• PubChem CID: 142123987
• Molecular Formula: C32H41N7O
• Molecular Weight: 539.73 g/mol
• Exact Mass: 539.34
• IUPAC Name: N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide
• SMILES: C=C/N=C(\N)CCN(CCc1ccc(CCNC(=O)c2c(C)ncnc2C)cc1)C1CCCCc2cccnc21
• InChI: InChI=1S/C32H41N7O/c1-4-34-29(33)17-21-39(28-10-6-5-8-27-9-7-18-35-31(27)28)20-16-26-13-11-25(12-14-26)15-19-36-32(40)30-23(2)37-22-38-24(30)3/h4,7,9,11-14,18,22,28H,1,5-6,8,10,15-17,19-21H2,2-3H3,(H2,33,34)(H,36,40)
• InChIKey: YIPOASLJEFZZEP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 109.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.73
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide?

The IUPAC name of N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide (CID 142123987) is N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide?

The canonical SMILES for N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide is C=C/N=C(\N)CCN(CCc1ccc(CCNC(=O)c2c(C)ncnc2C)cc1)C1CCCCc2cccnc21.

What is the InChIKey of N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide?

The InChIKey is YIPOASLJEFZZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O/c1-4-34-29(33)17-21-39(28-10-6-5-8-27-9-7-18-35-31(27)28)20-16-26-13-11-25(12-14-26)15-19-36-32(40)30-23(2)37-22-38-24(30)3/h4,7,9,11-14,18,22,28H,1,5-6,8,10,15-17,19-21H2,2-3H3,(H2,33,34)(H,36,40).

What are the key properties of N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide?

N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 539.73 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[(3-amino-3-ethenyliminopropyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)amino]ethyl]phenyl]ethyl]-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 142123987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).