3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C31H33Cl2F2N7O4 — CID 135317122

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 135317122) has the molecular formula C31H33Cl2F2N7O4 and a molecular weight of 676.55 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 135317122
• Molecular Formula: C31H33Cl2F2N7O4
• Molecular Weight: 676.55 g/mol
• Exact Mass: 675.19
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cc(F)cc(F)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
• InChI: InChI=1S/C31H33Cl2F2N7O4/c1-39(2)9-5-6-25(43)40-10-7-22(8-11-40)42-29-18(16-36-30(38-29)37-21-13-19(34)12-20(35)14-21)17-41(31(42)44)28-26(32)23(45-3)15-24(46-4)27(28)33/h5-6,12-16,22H,7-11,17H2,1-4H3,(H,36,37,38)/b6-5+
• InChIKey: UMIVIWIXPXKSIW-AATRIKPKSA-N
• XLogP: 5.88
• TPSA: 103.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.55
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 135317122) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cc(F)cc(F)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl.

What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is UMIVIWIXPXKSIW-AATRIKPKSA-N. The full InChI is InChI=1S/C31H33Cl2F2N7O4/c1-39(2)9-5-6-25(43)40-10-7-22(8-11-40)42-29-18(16-36-30(38-29)37-21-13-19(34)12-20(35)14-21)17-41(31(42)44)28-26(32)23(45-3)15-24(46-4)27(28)33/h5-6,12-16,22H,7-11,17H2,1-4H3,(H,36,37,38)/b6-5+.

What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 676.55 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 135317122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).