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

C32H34F2N6O3 — CID 164811974

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

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[(2-fluoro-6-hydroxyphenyl)methyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 164811974) has the molecular formula C32H34F2N6O3 and a molecular weight of 588.66 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[(2-fluoro-6-hydroxyphenyl)methyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[(2-fluoro-6-hydroxyphenyl)methyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 164811974
• Molecular Formula: C32H34F2N6O3
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.27
• IUPAC Name: 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[(2-fluoro-6-hydroxyphenyl)methyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(Cc4c(O)cccc4F)c(F)cc23)C[C@@H]1C
• InChI: InChI=1S/C32H34F2N6O3/c1-7-27(42)39-19(5)15-38(16-20(39)6)30-22-13-24(34)25(14-21-23(33)9-8-10-26(21)41)36-31(22)40(32(43)37-30)29-18(4)11-12-35-28(29)17(2)3/h7-13,17,19-20,41H,1,14-16H2,2-6H3/t19-,20+
• InChIKey: BFEQNROFBJWIOU-BGYRXZFFSA-N
• XLogP: 4.79
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	4.79
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 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[(2-fluoro-6-hydroxyphenyl)methyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[(2-fluoro-6-hydroxyphenyl)methyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 164811974) is 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[(2-fluoro-6-hydroxyphenyl)methyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[(2-fluoro-6-hydroxyphenyl)methyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(Cc4c(O)cccc4F)c(F)cc23)C[C@@H]1C.

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

The InChIKey is BFEQNROFBJWIOU-BGYRXZFFSA-N. The full InChI is InChI=1S/C32H34F2N6O3/c1-7-27(42)39-19(5)15-38(16-20(39)6)30-22-13-24(34)25(14-21-23(33)9-8-10-26(21)41)36-31(22)40(32(43)37-30)29-18(4)11-12-35-28(29)17(2)3/h7-13,17,19-20,41H,1,14-16H2,2-6H3/t19-,20+.

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

4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[(2-fluoro-6-hydroxyphenyl)methyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 588.66 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[(2-fluoro-6-hydroxyphenyl)methyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 164811974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).