(3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one

C32H41N5O2 — CID 143595455

About (3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one

(3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one (PubChem CID 143595455) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is (3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one.

Molecular Properties

• Compound Name: (3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one
• PubChem CID: 143595455
• Molecular Formula: C32H41N5O2
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.33
• IUPAC Name: (3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one
• SMILES: C=C/C=C(CC(=O)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1)\C(=C/C)OCc1ccccc1
• InChI: InChI=1S/C32H41N5O2/c1-3-9-26(30(4-2)39-24-25-10-6-5-7-11-25)22-31(38)36-16-14-27-23-33-32(34-29(27)15-17-36)37-20-18-35(19-21-37)28-12-8-13-28/h3-7,9-11,23,28H,1,8,12-22,24H2,2H3/b26-9-,30-4+
• InChIKey: YXYZITMLLRKVGI-VZLXDFEESA-N
• XLogP: 4.70
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one?

The IUPAC name of (3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one (CID 143595455) is (3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one.

What is the SMILES notation for (3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one?

The canonical SMILES for (3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one is C=C/C=C(CC(=O)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1)\C(=C/C)OCc1ccccc1.

What is the InChIKey of (3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one?

The InChIKey is YXYZITMLLRKVGI-VZLXDFEESA-N. The full InChI is InChI=1S/C32H41N5O2/c1-3-9-26(30(4-2)39-24-25-10-6-5-7-11-25)22-31(38)36-16-14-27-23-33-32(34-29(27)15-17-36)37-20-18-35(19-21-37)28-12-8-13-28/h3-7,9-11,23,28H,1,8,12-22,24H2,2H3/b26-9-,30-4+.

What are the key properties of (3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one?

(3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one has a molecular weight of 527.71 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one is sourced from PubChem (CID 143595455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).