N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide

C32H32ClFN8O3 — CID 123510117

About N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide

N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 123510117) has the molecular formula C32H32ClFN8O3 and a molecular weight of 631.11 g/mol. Its IUPAC name is N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide
• PubChem CID: 123510117
• Molecular Formula: C32H32ClFN8O3
• Molecular Weight: 631.11 g/mol
• Exact Mass: 630.23
• IUPAC Name: N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1cccc(NC(C)=O)c1)C(=O)N(c1ccc(F)c(Cl)c1)C2
• InChI: InChI=1S/C32H32ClFN8O3/c1-20(43)36-22-5-4-6-25(15-22)42-30-21(19-41(32(42)44)24-7-9-27(34)26(33)16-24)18-35-31(38-30)37-28-10-8-23(17-29(28)45-3)40-13-11-39(2)12-14-40/h4-10,15-18H,11-14,19H2,1-3H3,(H,36,43)(H,35,37,38)
• InChIKey: CGVDSFNKLXOTJV-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.11
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide (CID 123510117) is N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(c1cccc(NC(C)=O)c1)C(=O)N(c1ccc(F)c(Cl)c1)C2.

What is the InChIKey of N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide?

The InChIKey is CGVDSFNKLXOTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN8O3/c1-20(43)36-22-5-4-6-25(15-22)42-30-21(19-41(32(42)44)24-7-9-27(34)26(33)16-24)18-35-31(38-30)37-28-10-8-23(17-29(28)45-3)40-13-11-39(2)12-14-40/h4-10,15-18H,11-14,19H2,1-3H3,(H,36,43)(H,35,37,38).

What are the key properties of N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide?

N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 631.11 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(3-chloro-4-fluorophenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 123510117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).