6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one

C29H29ClF3N7O2 — CID 146235605

About 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235605) has the molecular formula C29H29ClF3N7O2 and a molecular weight of 600.05 g/mol. Its IUPAC name is 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235605
• Molecular Formula: C29H29ClF3N7O2
• Molecular Weight: 600.05 g/mol
• Exact Mass: 599.20
• IUPAC Name: 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3nc(-c4cc(C(F)(F)F)nn4C)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C29H29ClF3N7O2/c1-5-9-18-10-7-8-11-21(18)40-27-19(14-20(30)25(34-27)22-15-23(29(31,32)33)36-37(22)4)26(35-28(40)42)39-13-12-38(16-17(39)3)24(41)6-2/h6-8,10-11,14-15,17H,2,5,9,12-13,16H2,1,3-4H3/t17-/m0/s1
• InChIKey: PDMOHNCXFGOVGJ-KRWDZBQOSA-N
• XLogP: 5.03
• TPSA: 89.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.05
LogP ≤ 5	5.03
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-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146235605) is 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3nc(-c4cc(C(F)(F)F)nn4C)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is PDMOHNCXFGOVGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H29ClF3N7O2/c1-5-9-18-10-7-8-11-21(18)40-27-19(14-20(30)25(34-27)22-15-23(29(31,32)33)36-37(22)4)26(35-28(40)42)39-13-12-38(16-17(39)3)24(41)6-2/h6-8,10-11,14-15,17H,2,5,9,12-13,16H2,1,3-4H3/t17-/m0/s1.

What are the key properties of 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 600.05 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).