4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one

C34H38FN7O2 — CID 167282257

About 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one

4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one (PubChem CID 167282257) has the molecular formula C34H38FN7O2 and a molecular weight of 595.72 g/mol. Its IUPAC name is 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 167282257
• Molecular Formula: C34H38FN7O2
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.31
• IUPAC Name: 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4C=C)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C34H38FN7O2/c1-9-23-13-11-12-14-24(23)30-26(35)15-25-32(38-30)42(31-28(19(3)4)36-18-37-29(31)20(5)6)34(44)39-33(25)41-21(7)16-40(17-22(41)8)27(43)10-2/h9-15,18-22H,1-2,16-17H2,3-8H3/t21-,22-/m0/s1
• InChIKey: LYPOUUQOVHDESH-VXKWHMMOSA-N
• XLogP: 5.88
• TPSA: 97.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	5.88
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 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one (CID 167282257) is 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4C=C)c(F)cc23)[C@@H](C)C1.

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

The InChIKey is LYPOUUQOVHDESH-VXKWHMMOSA-N. The full InChI is InChI=1S/C34H38FN7O2/c1-9-23-13-11-12-14-24(23)30-26(35)15-25-32(38-30)42(31-28(19(3)4)36-18-37-29(31)20(5)6)34(44)39-33(25)41-21(7)16-40(17-22(41)8)27(43)10-2/h9-15,18-22H,1-2,16-17H2,3-8H3/t21-,22-/m0/s1.

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

4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one has a molecular weight of 595.72 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-6-fluoropyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 167282257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).