[5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate

C33H41N7O3 — CID 170593145

About [5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate

[5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate (PubChem CID 170593145) has the molecular formula C33H41N7O3 and a molecular weight of 583.74 g/mol. Its IUPAC name is [5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate.

Molecular Properties

• Compound Name: [5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate
• PubChem CID: 170593145
• Molecular Formula: C33H41N7O3
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.33
• IUPAC Name: [5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate
• SMILES: C=CC(=O)OCc1cc(Nc2ncc3c(n2)N(CCCC)C(=O)N(c2c(C)cccc2C)C3)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C33H41N7O3/c1-6-8-14-39-31-26(21-40(33(39)42)30-23(3)10-9-11-24(30)4)20-34-32(36-31)35-27-12-13-28(38-17-15-37(5)16-18-38)25(19-27)22-43-29(41)7-2/h7,9-13,19-20H,2,6,8,14-18,21-22H2,1,3-5H3,(H,34,35,36)
• InChIKey: YZALWULJGFJHPH-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 94.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate?

The IUPAC name of [5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate (CID 170593145) is [5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate.

What is the SMILES notation for [5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate?

The canonical SMILES for [5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate is C=CC(=O)OCc1cc(Nc2ncc3c(n2)N(CCCC)C(=O)N(c2c(C)cccc2C)C3)ccc1N1CCN(C)CC1.

What is the InChIKey of [5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate?

The InChIKey is YZALWULJGFJHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O3/c1-6-8-14-39-31-26(21-40(33(39)42)30-23(3)10-9-11-24(30)4)20-34-32(36-31)35-27-12-13-28(38-17-15-37(5)16-18-38)25(19-27)22-43-29(41)7-2/h7,9-13,19-20H,2,6,8,14-18,21-22H2,1,3-5H3,(H,34,35,36).

What are the key properties of [5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate?

[5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate has a molecular weight of 583.74 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[1-butyl-3-(2,6-dimethylphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methyl prop-2-enoate is sourced from PubChem (CID 170593145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).