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

C33H35ClFN5O3S — CID 153292909

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

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292909) has the molecular formula C33H35ClFN5O3S and a molecular weight of 636.19 g/mol. Its IUPAC name is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292909
• Molecular Formula: C33H35ClFN5O3S
• Molecular Weight: 636.19 g/mol
• Exact Mass: 635.21
• IUPAC Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)cc([S@@](C)=O)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C
• InChI: InChI=1S/C33H35ClFN5O3S/c1-8-28(41)38-16-21(6)39(17-20(38)5)31-25-15-26(34)29(23-11-9-10-12-27(23)35)36-32(25)40(33(42)37-31)30-19(4)13-22(44(7)43)14-24(30)18(2)3/h8-15,18,20-21H,1,16-17H2,2-7H3/t20?,21?,44-/m1/s1
• InChIKey: GMIHGXJJTCYGDT-BXULDIPLSA-N
• XLogP: 6.02
• TPSA: 88.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.19
LogP ≤ 5	6.02
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-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one (CID 153292909) is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]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-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)cc([S@@](C)=O)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.

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

The InChIKey is GMIHGXJJTCYGDT-BXULDIPLSA-N. The full InChI is InChI=1S/C33H35ClFN5O3S/c1-8-28(41)38-16-21(6)39(17-20(38)5)31-25-15-26(34)29(23-11-9-10-12-27(23)35)36-32(25)40(33(42)37-31)30-19(4)13-22(44(7)43)14-24(30)18(2)3/h8-15,18,20-21H,1,16-17H2,2-7H3/t20?,21?,44-/m1/s1.

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

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 636.19 g/mol, XLogP of 6.02, 6 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-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).