3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C32H34ClFN6O4S — CID 168801403

About 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 168801403) has the molecular formula C32H34ClFN6O4S and a molecular weight of 653.18 g/mol. Its IUPAC name is 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 168801403
• Molecular Formula: C32H34ClFN6O4S
• Molecular Weight: 653.18 g/mol
• Exact Mass: 652.20
• IUPAC Name: 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(CF)csc3Cl)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)c(OC)c1
• InChI: InChI=1S/C32H34ClFN6O4S/c1-38-11-9-19(10-12-38)20-5-7-24(26(13-20)43-3)36-31-35-16-22-17-39(28-21(15-34)18-45-29(28)33)32(41)40(30(22)37-31)25-8-6-23(42-2)14-27(25)44-4/h5-8,13-14,16,18-19H,9-12,15,17H2,1-4H3,(H,35,36,37)
• InChIKey: KLGCREAPXAANEE-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.18
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 168801403) is 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(CF)csc3Cl)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)c(OC)c1.

What is the InChIKey of 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is KLGCREAPXAANEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN6O4S/c1-38-11-9-19(10-12-38)20-5-7-24(26(13-20)43-3)36-31-35-16-22-17-39(28-21(15-34)18-45-29(28)33)32(41)40(30(22)37-31)25-8-6-23(42-2)14-27(25)44-4/h5-8,13-14,16,18-19H,9-12,15,17H2,1-4H3,(H,35,36,37).

What are the key properties of 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 653.18 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-1-(2,4-dimethoxyphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 168801403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).