6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol

C30H33BrN8O2 — CID 170089550

About 6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol

6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol (PubChem CID 170089550) has the molecular formula C30H33BrN8O2 and a molecular weight of 617.55 g/mol. Its IUPAC name is 6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol.

Molecular Properties

• Compound Name: 6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol
• PubChem CID: 170089550
• Molecular Formula: C30H33BrN8O2
• Molecular Weight: 617.55 g/mol
• Exact Mass: 616.19
• IUPAC Name: 6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol
• SMILES: COc1ccc(N2c3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3CN(c3c(C)cccc3Br)C2O)nc1
• InChI: InChI=1S/C30H33BrN8O2/c1-20-5-4-6-25(31)27(20)38-19-21-17-33-29(34-22-7-9-23(10-8-22)37-15-13-36(2)14-16-37)35-28(21)39(30(38)40)26-12-11-24(41-3)18-32-26/h4-12,17-18,30,40H,13-16,19H2,1-3H3,(H,33,34,35)
• InChIKey: CPVJNGFSQDUTOA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 93.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol?

The IUPAC name of 6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol (CID 170089550) is 6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol.

What is the SMILES notation for 6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol?

The canonical SMILES for 6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol is COc1ccc(N2c3nc(Nc4ccc(N5CCN(C)CC5)cc4)ncc3CN(c3c(C)cccc3Br)C2O)nc1.

What is the InChIKey of 6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol?

The InChIKey is CPVJNGFSQDUTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN8O2/c1-20-5-4-6-25(31)27(20)38-19-21-17-33-29(34-22-7-9-23(10-8-22)37-15-13-36(2)14-16-37)35-28(21)39(30(38)40)26-12-11-24(41-3)18-32-26/h4-12,17-18,30,40H,13-16,19H2,1-3H3,(H,33,34,35).

What are the key properties of 6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol?

6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol has a molecular weight of 617.55 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-bromo-6-methylphenyl)-8-(5-methoxy-2-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,7-dihydropyrimido[4,5-d]pyrimidin-7-ol is sourced from PubChem (CID 170089550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).