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

C32H33ClFN5O3S — CID 153292993

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292993) has the molecular formula C32H33ClFN5O3S and a molecular weight of 622.17 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)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]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292993
• Molecular Formula: C32H33ClFN5O3S
• Molecular Weight: 622.17 g/mol
• Exact Mass: 621.20
• IUPAC Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)cccc3S(C)=O)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H33ClFN5O3S/c1-7-27(40)37-16-20(5)38(17-19(37)4)30-23-15-24(33)28(22-11-8-9-13-25(22)34)35-31(23)39(32(41)36-30)29-21(18(2)3)12-10-14-26(29)43(6)42/h7-15,18-20H,1,16-17H2,2-6H3/t19-,20+,43?/m1/s1
• InChIKey: XYYFEJDLKHRQSA-HPYJZCNFSA-N
• XLogP: 5.71
• TPSA: 88.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.17
LogP ≤ 5	5.71
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-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)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]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292993) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)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]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)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]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)cccc3S(C)=O)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]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is XYYFEJDLKHRQSA-HPYJZCNFSA-N. The full InChI is InChI=1S/C32H33ClFN5O3S/c1-7-27(40)37-16-20(5)38(17-19(37)4)30-23-15-24(33)28(22-11-8-9-13-25(22)34)35-31(23)39(32(41)36-30)29-21(18(2)3)12-10-14-26(29)43(6)42/h7-15,18-20H,1,16-17H2,2-6H3/t19-,20+,43?/m1/s1.

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 622.17 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).