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

C33H36F2N6O3 — CID 153292638

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

4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292638) has the molecular formula C33H36F2N6O3 and a molecular weight of 602.69 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292638
• Molecular Formula: C33H36F2N6O3
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.28
• IUPAC Name: 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)cncc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@H]1C
• InChI: InChI=1S/C33H36F2N6O3/c1-8-27(43)39-15-20(7)40(16-19(39)6)31-21-12-25(35)29(28-24(34)10-9-11-26(28)42)37-32(21)41(33(44)38-31)30-22(17(2)3)13-36-14-23(30)18(4)5/h8-14,17-20,42H,1,15-16H2,2-7H3/t19-,20+/m1/s1
• InChIKey: ACOIVFRWCLVQAJ-UXHICEINSA-N
• XLogP: 5.68
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	5.68
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-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292638) is 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)cncc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@H]1C.

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

The InChIKey is ACOIVFRWCLVQAJ-UXHICEINSA-N. The full InChI is InChI=1S/C33H36F2N6O3/c1-8-27(43)39-15-20(7)40(16-19(39)6)31-21-12-25(35)29(28-24(34)10-9-11-26(28)42)37-32(21)41(33(44)38-31)30-22(17(2)3)13-36-14-23(30)18(4)5/h8-14,17-20,42H,1,15-16H2,2-7H3/t19-,20+/m1/s1.

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

4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 602.69 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).