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

C32H36Cl2FN7O4 — CID 157284899

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

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 157284899) has the molecular formula C32H36Cl2FN7O4 and a molecular weight of 672.59 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 157284899
• Molecular Formula: C32H36Cl2FN7O4
• Molecular Weight: 672.59 g/mol
• Exact Mass: 671.22
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)c(C)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
• InChI: InChI=1S/C32H36Cl2FN7O4/c1-19-15-21(8-9-23(19)35)37-31-36-17-20-18-41(29-27(33)24(45-4)16-25(46-5)28(29)34)32(44)42(30(20)38-31)22-10-13-40(14-11-22)26(43)7-6-12-39(2)3/h6-9,15-17,22H,10-14,18H2,1-5H3,(H,36,37,38)/b7-6+
• InChIKey: ZIRSFHSIJBMQPE-VOTSOKGWSA-N
• XLogP: 6.05
• 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	672.59
LogP ≤ 5	6.05
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)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 157284899) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)c(C)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)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is ZIRSFHSIJBMQPE-VOTSOKGWSA-N. The full InChI is InChI=1S/C32H36Cl2FN7O4/c1-19-15-21(8-9-23(19)35)37-31-36-17-20-18-41(29-27(33)24(45-4)16-25(46-5)28(29)34)32(44)42(30(20)38-31)22-10-13-40(14-11-22)26(43)7-6-12-39(2)3/h6-9,15-17,22H,10-14,18H2,1-5H3,(H,36,37,38)/b7-6+.

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

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 672.59 g/mol, XLogP of 6.05, 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)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 157284899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).