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

C36H40ClFN6O2 — CID 153292848

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

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292848) has the molecular formula C36H40ClFN6O2 and a molecular weight of 643.21 g/mol. Its IUPAC name is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292848
• Molecular Formula: C36H40ClFN6O2
• Molecular Weight: 643.21 g/mol
• Exact Mass: 642.29
• IUPAC Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(CN4CCCC4)cccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C
• InChI: InChI=1S/C36H40ClFN6O2/c1-6-31(45)42-19-24(5)43(20-23(42)4)34-28-18-29(37)32(27-13-7-8-15-30(27)38)39-35(28)44(36(46)40-34)33-25(21-41-16-9-10-17-41)12-11-14-26(33)22(2)3/h6-8,11-15,18,22-24H,1,9-10,16-17,19-21H2,2-5H3
• InChIKey: UHOICAXRKKKOKV-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 74.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.21
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-7-(2-fluorophenyl)-1-[2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one (CID 153292848) is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)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)-7-(2-fluorophenyl)-1-[2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(CN4CCCC4)cccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.

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

The InChIKey is UHOICAXRKKKOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClFN6O2/c1-6-31(45)42-19-24(5)43(20-23(42)4)34-28-18-29(37)32(27-13-7-8-15-30(27)38)39-35(28)44(36(46)40-34)33-25(21-41-16-9-10-17-41)12-11-14-26(33)22(2)3/h6-8,11-15,18,22-24H,1,9-10,16-17,19-21H2,2-5H3.

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

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 643.21 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).