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

C32H36Cl2FN7O5 — CID 135317433

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methoxyanilino)-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-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 135317433) has the molecular formula C32H36Cl2FN7O5 and a molecular weight of 688.59 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-methoxyanilino)-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-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 135317433
• Molecular Formula: C32H36Cl2FN7O5
• Molecular Weight: 688.59 g/mol
• Exact Mass: 687.21
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(Nc2ncc3c(n2)N(C2CCN(C(=O)/C=C/CN(C)C)CC2)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C3)ccc1F
• InChI: InChI=1S/C32H36Cl2FN7O5/c1-39(2)12-6-7-26(43)40-13-10-21(11-14-40)42-30-19(17-36-31(38-30)37-20-8-9-22(35)23(15-20)45-3)18-41(32(42)44)29-27(33)24(46-4)16-25(47-5)28(29)34/h6-9,15-17,21H,10-14,18H2,1-5H3,(H,36,37,38)/b7-6+
• InChIKey: CLUQPHUIWHLBAJ-VOTSOKGWSA-N
• XLogP: 5.75
• TPSA: 112.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.59
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxyanilino)-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-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 135317433) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methoxyanilino)-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-methoxyanilino)-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-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(Nc2ncc3c(n2)N(C2CCN(C(=O)/C=C/CN(C)C)CC2)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C3)ccc1F.

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-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is CLUQPHUIWHLBAJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C32H36Cl2FN7O5/c1-39(2)12-6-7-26(43)40-13-10-21(11-14-40)42-30-19(17-36-31(38-30)37-20-8-9-22(35)23(15-20)45-3)18-41(32(42)44)29-27(33)24(46-4)16-25(47-5)28(29)34/h6-9,15-17,21H,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-methoxyanilino)-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-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 688.59 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 135317433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).