1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C32H35ClFN5O — CID 160815628

About 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 160815628) has the molecular formula C32H35ClFN5O and a molecular weight of 560.12 g/mol. Its IUPAC name is 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 160815628
• Molecular Formula: C32H35ClFN5O
• Molecular Weight: 560.12 g/mol
• Exact Mass: 559.25
• IUPAC Name: 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(C)N(C2=NCN(c3ccccc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C
• InChI: InChI=1S/C32H35ClFN5O/c1-7-28(40)37-17-21(3)38(18-20(37)2)30-23-16-25(33)29(22-12-8-10-14-26(22)34)36-31(23)39(19-35-30)27-15-11-9-13-24(27)32(4,5)6/h7-16,20-21H,1,17-19H2,2-6H3
• InChIKey: NZWHTYMGXWNFEC-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 52.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.12
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 160815628) is 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)N(C2=NCN(c3ccccc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.

What is the InChIKey of 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is NZWHTYMGXWNFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN5O/c1-7-28(40)37-17-21(3)38(18-20(37)2)30-23-16-25(33)29(22-12-8-10-14-26(22)34)36-31(23)39(19-35-30)27-15-11-9-13-24(27)32(4,5)6/h7-16,20-21H,1,17-19H2,2-6H3.

What are the key properties of 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 560.12 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160815628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).