6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

C36H44ClFN8O3 — CID 153292733

About 6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292733) has the molecular formula C36H44ClFN8O3 and a molecular weight of 691.25 g/mol. Its IUPAC name is 6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292733
• Molecular Formula: C36H44ClFN8O3
• Molecular Weight: 691.25 g/mol
• Exact Mass: 690.32
• IUPAC Name: 6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)nc(OCCN(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C
• InChI: InChI=1S/C36H44ClFN8O3/c1-10-28(47)44-18-23(7)45(19-22(44)6)33-25-17-26(37)31(24-13-11-12-14-27(24)38)39-34(25)46(36(48)42-33)32-29(20(2)3)40-35(41-30(32)21(4)5)49-16-15-43(8)9/h10-14,17,20-23H,1,15-16,18-19H2,2-9H3
• InChIKey: PMNIJSSSDVNWEA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 109.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.25
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292733) is 6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)nc(OCCN(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.

What is the InChIKey of 6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is PMNIJSSSDVNWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClFN8O3/c1-10-28(47)44-18-23(7)45(19-22(44)6)33-25-17-26(37)31(24-13-11-12-14-27(24)38)39-34(25)46(36(48)42-33)32-29(20(2)3)40-35(41-30(32)21(4)5)49-16-15-43(8)9/h10-14,17,20-23H,1,15-16,18-19H2,2-9H3.

What are the key properties of 6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 691.25 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).