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

C26H30BrN5O3 — CID 69265277

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

3-(6-bromo-1,3-benzodioxol-5-yl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]prop-2-en-1-one (PubChem CID 69265277) has the molecular formula C26H30BrN5O3 and a molecular weight of 540.46 g/mol. Its IUPAC name is 3-(6-bromo-1,3-benzodioxol-5-yl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(6-bromo-1,3-benzodioxol-5-yl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]prop-2-en-1-one
• PubChem CID: 69265277
• Molecular Formula: C26H30BrN5O3
• Molecular Weight: 540.46 g/mol
• Exact Mass: 539.15
• IUPAC Name: 3-(6-bromo-1,3-benzodioxol-5-yl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1cc2c(cc1Br)OCO2)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
• InChI: InChI=1S/C26H30BrN5O3/c27-21-15-24-23(34-17-35-24)14-18(21)4-5-25(33)31-8-6-19-16-28-26(29-22(19)7-9-31)32-12-10-30(11-13-32)20-2-1-3-20/h4-5,14-16,20H,1-3,6-13,17H2
• InChIKey: NSJWPUBYKWLREU-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	3.28
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 3-(6-bromo-1,3-benzodioxol-5-yl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]prop-2-en-1-one?

The IUPAC name of 3-(6-bromo-1,3-benzodioxol-5-yl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]prop-2-en-1-one (CID 69265277) is 3-(6-bromo-1,3-benzodioxol-5-yl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-(6-bromo-1,3-benzodioxol-5-yl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]prop-2-en-1-one is O=C(C=Cc1cc2c(cc1Br)OCO2)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.

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

The InChIKey is NSJWPUBYKWLREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O3/c27-21-15-24-23(34-17-35-24)14-18(21)4-5-25(33)31-8-6-19-16-28-26(29-22(19)7-9-31)32-12-10-30(11-13-32)20-2-1-3-20/h4-5,14-16,20H,1-3,6-13,17H2.

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

3-(6-bromo-1,3-benzodioxol-5-yl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]prop-2-en-1-one has a molecular weight of 540.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-bromo-1,3-benzodioxol-5-yl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 69265277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).