3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-7-[4-(1,2-dimethylpiperidin-4-yl)-2-methoxyanilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C31H33ClFN7O3S — CID 168801397

About 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-7-[4-(1,2-dimethylpiperidin-4-yl)-2-methoxyanilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-7-[4-(1,2-dimethylpiperidin-4-yl)-2-methoxyanilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 168801397) has the molecular formula C31H33ClFN7O3S and a molecular weight of 638.17 g/mol. Its IUPAC name is 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-7-[4-(1,2-dimethylpiperidin-4-yl)-2-methoxyanilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-7-[4-(1,2-dimethylpiperidin-4-yl)-2-methoxyanilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 168801397
• Molecular Formula: C31H33ClFN7O3S
• Molecular Weight: 638.17 g/mol
• Exact Mass: 637.20
• IUPAC Name: 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-7-[4-(1,2-dimethylpiperidin-4-yl)-2-methoxyanilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(CF)csc3Cl)Cc3cnc(Nc4ccc(C5CCN(C)C(C)C5)cc4OC)nc32)nc1
• InChI: InChI=1S/C31H33ClFN7O3S/c1-18-11-20(9-10-38(18)2)19-5-7-24(25(12-19)43-4)36-30-35-14-22-16-39(27-21(13-33)17-44-28(27)32)31(41)40(29(22)37-30)26-8-6-23(42-3)15-34-26/h5-8,12,14-15,17-18,20H,9-11,13,16H2,1-4H3,(H,35,36,37)
• InChIKey: RNUQAHYGGGFRGX-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.17
LogP ≤ 5	7.29
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]-7-[4-(1,2-dimethylpiperidin-4-yl)-2-methoxyanilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-7-[4-(1,2-dimethylpiperidin-4-yl)-2-methoxyanilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 168801397) is 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-7-[4-(1,2-dimethylpiperidin-4-yl)-2-methoxyanilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-7-[4-(1,2-dimethylpiperidin-4-yl)-2-methoxyanilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(CF)csc3Cl)Cc3cnc(Nc4ccc(C5CCN(C)C(C)C5)cc4OC)nc32)nc1.

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

The InChIKey is RNUQAHYGGGFRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN7O3S/c1-18-11-20(9-10-38(18)2)19-5-7-24(25(12-19)43-4)36-30-35-14-22-16-39(27-21(13-33)17-44-28(27)32)31(41)40(29(22)37-30)26-8-6-23(42-3)15-34-26/h5-8,12,14-15,17-18,20H,9-11,13,16H2,1-4H3,(H,35,36,37).

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

3-[2-chloro-4-(fluoromethyl)thiophen-3-yl]-7-[4-(1,2-dimethylpiperidin-4-yl)-2-methoxyanilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 638.17 g/mol, XLogP of 7.29, 8 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]-7-[4-(1,2-dimethylpiperidin-4-yl)-2-methoxyanilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 168801397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).