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

C31H35ClFN7O2 — CID 153292384

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292384) has the molecular formula C31H35ClFN7O2 and a molecular weight of 592.12 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292384
• Molecular Formula: C31H35ClFN7O2
• Molecular Weight: 592.12 g/mol
• Exact Mass: 591.25
• IUPAC Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)cnn3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C31H35ClFN7O2/c1-8-26(41)37-15-20(7)38(16-19(37)6)28-22-13-24(32)27(21-11-9-10-12-25(21)33)35-29(22)39(31(42)36-28)30-23(17(2)3)14-34-40(30)18(4)5/h8-14,17-20H,1,15-16H2,2-7H3/t19-,20+/m1/s1
• InChIKey: BTJVPBSORCRJSP-UXHICEINSA-N
• XLogP: 5.75
• 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	592.12
LogP ≤ 5	5.75
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,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292384) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)cnn3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is BTJVPBSORCRJSP-UXHICEINSA-N. The full InChI is InChI=1S/C31H35ClFN7O2/c1-8-26(41)37-15-20(7)38(16-19(37)6)28-22-13-24(32)27(21-11-9-10-12-25(21)33)35-29(22)39(31(42)36-28)30-23(17(2)3)14-34-40(30)18(4)5/h8-14,17-20H,1,15-16H2,2-7H3/t19-,20+/m1/s1.

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 592.12 g/mol, XLogP of 5.75, 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,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).