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

C₃₂H₃₅ClN₆O₃S — CID 153130567

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153130567) has the molecular formula C₃₂H₃₅ClN₆O₃S and a molecular weight of 619.19 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfinylphenyl)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]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153130567
• Molecular Formula: C₃₂H₃₅ClN₆O₃S
• Molecular Weight: 619.19 g/mol
• Exact Mass: 618.22
• IUPAC Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4S(C)=O)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H35ClN6O3S/c1-8-26(40)37-16-21(6)38(17-20(37)5)30-23-15-24(33)28(22-11-9-10-12-25(22)43(7)42)35-31(23)39(32(41)36-30)29-19(4)13-14-34-27(29)18(2)3/h8-15,18,20-21H,1,16-17H2,2-7H3/t20-,21+,43?/m1/s1
• InChIKey: VWQQBSQIIWPOLT-HZZADLFKSA-N
• XLogP: 5.28
• TPSA: 101.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.19
LogP ≤ 5	5.28
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-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfinylphenyl)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]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 153130567) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfinylphenyl)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]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfinylphenyl)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]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4S(C)=O)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]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is VWQQBSQIIWPOLT-HZZADLFKSA-N. The full InChI is InChI=1S/C32H35ClN6O3S/c1-8-26(40)37-16-21(6)38(17-20(37)5)30-23-15-24(33)28(22-11-9-10-12-25(22)43(7)42)35-31(23)39(32(41)36-30)29-19(4)13-14-34-27(29)18(2)3/h8-15,18,20-21H,1,16-17H2,2-7H3/t20-,21+,43?/m1/s1.

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 619.19 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-(2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153130567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153130567 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.