(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one

C31H35N5O — CID 59670235

About (E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one

(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 59670235) has the molecular formula C31H35N5O and a molecular weight of 493.66 g/mol. Its IUPAC name is (E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one
• PubChem CID: 59670235
• Molecular Formula: C31H35N5O
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.28
• IUPAC Name: (E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(-c2ccccc2)cc1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
• InChI: InChI=1S/C31H35N5O/c37-30(14-11-24-9-12-26(13-10-24)25-5-2-1-3-6-25)35-17-15-27-23-32-31(33-29(27)16-18-35)36-21-19-34(20-22-36)28-7-4-8-28/h1-3,5-6,9-14,23,28H,4,7-8,15-22H2/b14-11+
• InChIKey: KZMZFSFJLIEKGU-SDNWHVSQSA-N
• XLogP: 4.46
• TPSA: 52.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one (CID 59670235) is (E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-c2ccccc2)cc1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.

What is the InChIKey of (E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one?

The InChIKey is KZMZFSFJLIEKGU-SDNWHVSQSA-N. The full InChI is InChI=1S/C31H35N5O/c37-30(14-11-24-9-12-26(13-10-24)25-5-2-1-3-6-25)35-17-15-27-23-32-31(33-29(27)16-18-35)36-21-19-34(20-22-36)28-7-4-8-28/h1-3,5-6,9-14,23,28H,4,7-8,15-22H2/b14-11+.

What are the key properties of (E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one?

(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 493.66 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 59670235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).