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

C31H31ClF2N6O3 — CID 153292622

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

6-chloro-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292622) has the molecular formula C31H31ClF2N6O3 and a molecular weight of 609.08 g/mol. Its IUPAC name is 6-chloro-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292622
• Molecular Formula: C31H31ClF2N6O3
• Molecular Weight: 609.08 g/mol
• Exact Mass: 608.21
• IUPAC Name: 6-chloro-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)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(-c4cc(F)c(F)cc4O)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C31H31ClF2N6O3/c1-7-25(42)38-13-18(6)39(14-17(38)5)29-20-10-21(32)27(19-11-22(33)23(34)12-24(19)41)36-30(20)40(31(43)37-29)28-16(4)8-9-35-26(28)15(2)3/h7-12,15,17-18,41H,1,13-14H2,2-6H3/t17-,18+/m1/s1
• InChIKey: GTBLBMGMCFUVRU-MSOLQXFVSA-N
• XLogP: 5.52
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.08
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
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-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292622) is 6-chloro-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)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(-c4cc(F)c(F)cc4O)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 6-chloro-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is GTBLBMGMCFUVRU-MSOLQXFVSA-N. The full InChI is InChI=1S/C31H31ClF2N6O3/c1-7-25(42)38-13-18(6)39(14-17(38)5)29-20-10-21(32)27(19-11-22(33)23(34)12-24(19)41)36-30(20)40(31(43)37-29)28-16(4)8-9-35-26(28)15(2)3/h7-12,15,17-18,41H,1,13-14H2,2-6H3/t17-,18+/m1/s1.

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

6-chloro-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 609.08 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(4,5-difluoro-2-hydroxyphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).