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

C33H39N5O3 — CID 59670308

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

(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 59670308) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 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-(3-methoxy-4-phenylmethoxyphenyl)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-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
• PubChem CID: 59670308
• Molecular Formula: C33H39N5O3
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.31
• IUPAC Name: (E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)ccc1OCc1ccccc1
• InChI: InChI=1S/C33H39N5O3/c1-40-31-22-25(10-12-30(31)41-24-26-6-3-2-4-7-26)11-13-32(39)37-16-14-27-23-34-33(35-29(27)15-17-37)38-20-18-36(19-21-38)28-8-5-9-28/h2-4,6-7,10-13,22-23,28H,5,8-9,14-21,24H2,1H3/b13-11+
• InChIKey: FCQJNNGXUXNKCV-ACCUITESSA-N
• XLogP: 4.38
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3-methoxy-4-phenylmethoxyphenyl)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-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one (CID 59670308) is (E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)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-(3-methoxy-4-phenylmethoxyphenyl)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-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)ccc1OCc1ccccc1.

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

The InChIKey is FCQJNNGXUXNKCV-ACCUITESSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-40-31-22-25(10-12-30(31)41-24-26-6-3-2-4-7-26)11-13-32(39)37-16-14-27-23-34-33(35-29(27)15-17-37)38-20-18-36(19-21-38)28-8-5-9-28/h2-4,6-7,10-13,22-23,28H,5,8-9,14-21,24H2,1H3/b13-11+.

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-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one?

(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 553.71 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 59670308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).