methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate

C35H45N7O5 — CID 170335578

About methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate

methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate (PubChem CID 170335578) has the molecular formula C35H45N7O5 and a molecular weight of 643.79 g/mol. Its IUPAC name is methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate
• PubChem CID: 170335578
• Molecular Formula: C35H45N7O5
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.35
• IUPAC Name: methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate
• SMILES: COC(=O)CCN1C(=O)N(c2c(C)cccc2C)Cc2cnc(Nc3ccc(N4CCN(C)CC4)c(COC4CCCCO4)c3)nc21
• InChI: InChI=1S/C35H45N7O5/c1-24-8-7-9-25(2)32(24)42-22-27-21-36-34(38-33(27)41(35(42)44)14-13-30(43)45-4)37-28-11-12-29(40-17-15-39(3)16-18-40)26(20-28)23-47-31-10-5-6-19-46-31/h7-9,11-12,20-21,31H,5-6,10,13-19,22-23H2,1-4H3,(H,36,37,38)
• InChIKey: UMFWVVHLWSKLAU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 112.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
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 methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate?

The IUPAC name of methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate (CID 170335578) is methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate.

What is the SMILES notation for methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate?

The canonical SMILES for methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate is COC(=O)CCN1C(=O)N(c2c(C)cccc2C)Cc2cnc(Nc3ccc(N4CCN(C)CC4)c(COC4CCCCO4)c3)nc21.

What is the InChIKey of methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate?

The InChIKey is UMFWVVHLWSKLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O5/c1-24-8-7-9-25(2)32(24)42-22-27-21-36-34(38-33(27)41(35(42)44)14-13-30(43)45-4)37-28-11-12-29(40-17-15-39(3)16-18-40)26(20-28)23-47-31-10-5-6-19-46-31/h7-9,11-12,20-21,31H,5-6,10,13-19,22-23H2,1-4H3,(H,36,37,38).

What are the key properties of methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate?

methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate has a molecular weight of 643.79 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)-3-(oxan-2-yloxymethyl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoate is sourced from PubChem (CID 170335578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).