2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one

C35H41Cl2N7O6 — CID 158361267

About 2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one

2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158361267) has the molecular formula C35H41Cl2N7O6 and a molecular weight of 726.66 g/mol. Its IUPAC name is 2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158361267
• Molecular Formula: C35H41Cl2N7O6
• Molecular Weight: 726.66 g/mol
• Exact Mass: 725.25
• IUPAC Name: 2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)CC1CN(C(C)=O)CC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(C(=O)C=C)CC3)c2n1
• InChI: InChI=1S/C35H41Cl2N7O6/c1-6-24(46)15-23-19-43(21(3)45)20-26(23)39-35-38-18-22-16-25(30-31(36)27(49-4)17-28(50-5)32(30)37)34(48)44(33(22)40-35)10-8-9-41-11-13-42(14-12-41)29(47)7-2/h6-7,16-18,23,26H,1-2,8-15,19-20H2,3-5H3,(H,38,39,40)
• InChIKey: QEYHAOYGJSIUJM-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 139.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.66
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one (CID 158361267) is 2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)CC1CN(C(C)=O)CC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(CCCN3CCN(C(=O)C=C)CC3)c2n1.

What is the InChIKey of 2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is QEYHAOYGJSIUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N7O6/c1-6-24(46)15-23-19-43(21(3)45)20-26(23)39-35-38-18-22-16-25(30-31(36)27(49-4)17-28(50-5)32(30)37)34(48)44(33(22)40-35)10-8-9-41-11-13-42(14-12-41)29(47)7-2/h6-7,16-18,23,26H,1-2,8-15,19-20H2,3-5H3,(H,38,39,40).

What are the key properties of 2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one?

2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 726.66 g/mol, XLogP of 3.91, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-acetyl-4-(2-oxobut-3-enyl)pyrrolidin-3-yl]amino]-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158361267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).