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

C31H32ClFN6O2 — CID 153292349

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

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(3-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292349) has the molecular formula C31H32ClFN6O2 and a molecular weight of 575.09 g/mol. Its IUPAC name is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(3-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(3-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292349
• Molecular Formula: C31H32ClFN6O2
• Molecular Weight: 575.09 g/mol
• Exact Mass: 574.23
• IUPAC Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(3-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc(F)c4)c(Cl)cc23)CC1C
• InChI: InChI=1S/C31H32ClFN6O2/c1-7-25(40)37-15-20(6)38(16-19(37)5)29-23-14-24(32)27(21-9-8-10-22(33)13-21)35-30(23)39(31(41)36-29)28-18(4)11-12-34-26(28)17(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3
• InChIKey: OORANKCTLVCGGO-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.09
LogP ≤ 5	5.68
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-(3-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(3-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292349) is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(3-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)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-(3-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(3-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc(F)c4)c(Cl)cc23)CC1C.

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

The InChIKey is OORANKCTLVCGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN6O2/c1-7-25(40)37-15-20(6)38(16-19(37)5)29-23-14-24(32)27(21-9-8-10-22(33)13-21)35-30(23)39(31(41)36-29)28-18(4)11-12-34-26(28)17(2)3/h7-14,17,19-20H,1,15-16H2,2-6H3.

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

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(3-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 575.09 g/mol, XLogP of 5.68, 5 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-(3-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).