1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C32H35ClFN5O3S — CID 175753687

About 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 175753687) has the molecular formula C32H35ClFN5O3S and a molecular weight of 624.18 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 175753687
• Molecular Formula: C32H35ClFN5O3S
• Molecular Weight: 624.18 g/mol
• Exact Mass: 623.21
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(C2=NCN(c3c(C(C)C)cccc3S(C)(=O)=O)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C
• InChI: InChI=1S/C32H35ClFN5O3S/c1-7-28(40)37-16-21(5)38(17-20(37)4)31-24-15-25(33)29(23-11-8-9-13-26(23)34)36-32(24)39(18-35-31)30-22(19(2)3)12-10-14-27(30)43(6,41)42/h7-15,19-21H,1,16-18H2,2-6H3/t20-,21+/m1/s1
• InChIKey: URSZULXTMQQLGT-RTWAWAEBSA-N
• XLogP: 6.03
• TPSA: 86.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.18
LogP ≤ 5	6.03
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 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 175753687) is 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-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-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(C2=NCN(c3c(C(C)C)cccc3S(C)(=O)=O)c3nc(-c4ccccc4F)c(Cl)cc32)C[C@H]1C.

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

The InChIKey is URSZULXTMQQLGT-RTWAWAEBSA-N. The full InChI is InChI=1S/C32H35ClFN5O3S/c1-7-28(40)37-16-21(5)38(17-20(37)4)31-24-15-25(33)29(23-11-8-9-13-26(23)34)36-32(24)39(18-35-31)30-22(19(2)3)12-10-14-27(30)43(6,41)42/h7-15,19-21H,1,16-18H2,2-6H3/t20-,21+/m1/s1.

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

1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 624.18 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-7-(2-fluorophenyl)-1-(2-methylsulfonyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175753687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).