6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C31H32ClFN6O2S — CID 164811488

About 6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 164811488) has the molecular formula C31H32ClFN6O2S and a molecular weight of 607.16 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 164811488
• Molecular Formula: C31H32ClFN6O2S
• Molecular Weight: 607.16 g/mol
• Exact Mass: 606.20
• IUPAC Name: 6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4SC)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H32ClFN6O2S/c1-7-24(40)37-13-14-38(19(5)16-37)29-20-15-21(32)27(25-22(33)9-8-10-23(25)42-6)35-30(20)39(31(41)36-29)28-18(4)11-12-34-26(28)17(2)3/h7-12,15,17,19H,1,13-14,16H2,2-6H3/t19-/m0/s1
• InChIKey: GLTBMIYVMBDFTA-IBGZPJMESA-N
• XLogP: 6.01
• TPSA: 84.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.16
LogP ≤ 5	6.01
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-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 164811488) is 6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4SC)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is GLTBMIYVMBDFTA-IBGZPJMESA-N. The full InChI is InChI=1S/C31H32ClFN6O2S/c1-7-24(40)37-13-14-38(19(5)16-37)29-20-15-21(32)27(25-22(33)9-8-10-23(25)42-6)35-30(20)39(31(41)36-29)28-18(4)11-12-34-26(28)17(2)3/h7-12,15,17,19H,1,13-14,16H2,2-6H3/t19-/m0/s1.

What are the key properties of 6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 607.16 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 164811488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).