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

C31H32ClFN6O3S — CID 164811476

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

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(2-methylpropyl)-4-methylsulfanyl-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 164811476) has the molecular formula C31H32ClFN6O3S and a molecular weight of 623.15 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(2-methylpropyl)-4-methylsulfanyl-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(2-methylpropyl)-4-methylsulfanyl-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 164811476
• Molecular Formula: C31H32ClFN6O3S
• Molecular Weight: 623.15 g/mol
• Exact Mass: 622.19
• IUPAC Name: 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(2-methylpropyl)-4-methylsulfanyl-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3CC(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H32ClFN6O3S/c1-6-25(41)37-12-13-38(18(4)16-37)29-19-15-20(32)27(26-21(33)8-7-9-23(26)40)35-30(19)39(31(42)36-29)28-22(14-17(2)3)34-11-10-24(28)43-5/h6-11,15,17-18,40H,1,12-14,16H2,2-5H3/t18-/m0/s1
• InChIKey: HNDFDGYTTFYVEZ-SFHVURJKSA-N
• XLogP: 5.48
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.15
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(2-methylpropyl)-4-methylsulfanyl-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(2-methylpropyl)-4-methylsulfanyl-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one (CID 164811476) is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(2-methylpropyl)-4-methylsulfanyl-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(2-methylpropyl)-4-methylsulfanyl-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3CC(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is HNDFDGYTTFYVEZ-SFHVURJKSA-N. The full InChI is InChI=1S/C31H32ClFN6O3S/c1-6-25(41)37-12-13-38(18(4)16-37)29-19-15-20(32)27(26-21(33)8-7-9-23(26)40)35-30(19)39(31(42)36-29)28-22(14-17(2)3)34-11-10-24(28)43-5/h6-11,15,17-18,40H,1,12-14,16H2,2-5H3/t18-/m0/s1.

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

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(2-methylpropyl)-4-methylsulfanyl-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 623.15 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(2-methylpropyl)-4-methylsulfanyl-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 164811476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).