3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid

C30H37N7O5 — CID 170335563

About 3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid

3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid (PubChem CID 170335563) has the molecular formula C30H37N7O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is 3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid
• PubChem CID: 170335563
• Molecular Formula: C30H37N7O5
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.29
• IUPAC Name: 3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid
• SMILES: COc1cc(N2CCN(C)CC2)c(CO)cc1Nc1ncc2c(n1)N(CCC(=O)O)C(=O)N(c1c(C)cccc1C)C2
• InChI: InChI=1S/C30H37N7O5/c1-19-6-5-7-20(2)27(19)37-17-22-16-31-29(33-28(22)36(30(37)41)9-8-26(39)40)32-23-14-21(18-38)24(15-25(23)42-4)35-12-10-34(3)11-13-35/h5-7,14-16,38H,8-13,17-18H2,1-4H3,(H,39,40)(H,31,32,33)
• InChIKey: JXOCHGGDKFJAEM-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 134.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid?

The IUPAC name of 3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid (CID 170335563) is 3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid.

What is the SMILES notation for 3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid?

The canonical SMILES for 3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid is COc1cc(N2CCN(C)CC2)c(CO)cc1Nc1ncc2c(n1)N(CCC(=O)O)C(=O)N(c1c(C)cccc1C)C2.

What is the InChIKey of 3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid?

The InChIKey is JXOCHGGDKFJAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O5/c1-19-6-5-7-20(2)27(19)37-17-22-16-31-29(33-28(22)36(30(37)41)9-8-26(39)40)32-23-14-21(18-38)24(15-25(23)42-4)35-12-10-34(3)11-13-35/h5-7,14-16,38H,8-13,17-18H2,1-4H3,(H,39,40)(H,31,32,33).

What are the key properties of 3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid?

3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid has a molecular weight of 575.67 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,6-dimethylphenyl)-7-[5-(hydroxymethyl)-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]propanoic acid is sourced from PubChem (CID 170335563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).