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-methylthiophen-3-yl)pyrido[2,3-d]pyrimidin-2-one

C30H33ClN6O2S — CID 153292325

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-methylthiophen-3-yl)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-methylthiophen-3-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292325) has the molecular formula C30H33ClN6O2S and a molecular weight of 577.15 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-methylthiophen-3-yl)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-methylthiophen-3-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292325
• Molecular Formula: C30H33ClN6O2S
• Molecular Weight: 577.15 g/mol
• Exact Mass: 576.21
• 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-methylthiophen-3-yl)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(-c4ccsc4C)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C30H33ClN6O2S/c1-8-24(38)35-14-19(6)36(15-18(35)5)28-22-13-23(31)26(21-10-12-40-20(21)7)33-29(22)37(30(39)34-28)27-17(4)9-11-32-25(27)16(2)3/h8-13,16,18-19H,1,14-15H2,2-7H3/t18-,19+/m1/s1
• InChIKey: YQLAJBKWEHWVKF-MOPGFXCFSA-N
• XLogP: 5.91
• TPSA: 84.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.15
LogP ≤ 5	5.91
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-methylthiophen-3-yl)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-methylthiophen-3-yl)pyrido[2,3-d]pyrimidin-2-one (CID 153292325) 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-methylthiophen-3-yl)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-methylthiophen-3-yl)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-methylthiophen-3-yl)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(-c4ccsc4C)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-methylthiophen-3-yl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is YQLAJBKWEHWVKF-MOPGFXCFSA-N. The full InChI is InChI=1S/C30H33ClN6O2S/c1-8-24(38)35-14-19(6)36(15-18(35)5)28-22-13-23(31)26(21-10-12-40-20(21)7)33-29(22)37(30(39)34-28)27-17(4)9-11-32-25(27)16(2)3/h8-13,16,18-19H,1,14-15H2,2-7H3/t18-,19+/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-methylthiophen-3-yl)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-methylthiophen-3-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 577.15 g/mol, XLogP of 5.91, 5 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-methylthiophen-3-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).