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

C33H35ClF3N7O2 — CID 153292482

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

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292482) has the molecular formula C33H35ClF3N7O2 and a molecular weight of 654.14 g/mol. Its IUPAC name is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292482
• Molecular Formula: C33H35ClF3N7O2
• Molecular Weight: 654.14 g/mol
• Exact Mass: 653.25
• IUPAC Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4C(F)(F)F)c(Cl)cc23)CC1C
• InChI: InChI=1S/C33H35ClF3N7O2/c1-8-25(45)42-14-20(7)43(15-19(42)6)30-22-13-24(34)28(21-11-9-10-12-23(21)33(35,36)37)40-31(22)44(32(46)41-30)29-26(17(2)3)38-16-39-27(29)18(4)5/h8-13,16-20H,1,14-15H2,2-7H3
• InChIKey: AQAOASAOJJVPDZ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 97.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.14
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
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 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one (CID 153292482) is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4C(F)(F)F)c(Cl)cc23)CC1C.

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

The InChIKey is AQAOASAOJJVPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF3N7O2/c1-8-25(45)42-14-20(7)43(15-19(42)6)30-22-13-24(34)28(21-11-9-10-12-23(21)33(35,36)37)40-31(22)44(32(46)41-30)29-26(17(2)3)38-16-39-27(29)18(4)5/h8-13,16-20H,1,14-15H2,2-7H3.

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

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 654.14 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).