6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C33H35ClFN7O2 — CID 168724618

About 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 168724618) has the molecular formula C33H35ClFN7O2 and a molecular weight of 616.14 g/mol. Its IUPAC name is 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 168724618
• Molecular Formula: C33H35ClFN7O2
• Molecular Weight: 616.14 g/mol
• Exact Mass: 615.25
• IUPAC Name: 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=Cc1ccccc1-c1nc2c(cc1Cl)c(N1CCN(C(=O)C(=C)F)C[C@@H]1C)nc(=O)n2-c1c(C(C)C)ncnc1C(C)C
• InChI: InChI=1S/C33H35ClFN7O2/c1-8-22-11-9-10-12-23(22)28-25(34)15-24-30(41-14-13-40(16-20(41)6)32(43)21(7)35)39-33(44)42(31(24)38-28)29-26(18(2)3)36-17-37-27(29)19(4)5/h8-12,15,17-20H,1,7,13-14,16H2,2-6H3/t20-/m0/s1
• InChIKey: OCCWUXNBFXLIID-FQEVSTJZSA-N
• XLogP: 6.30
• 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	616.14
LogP ≤ 5	6.30
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-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 168724618) is 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=Cc1ccccc1-c1nc2c(cc1Cl)c(N1CCN(C(=O)C(=C)F)C[C@@H]1C)nc(=O)n2-c1c(C(C)C)ncnc1C(C)C.

What is the InChIKey of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is OCCWUXNBFXLIID-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H35ClFN7O2/c1-8-22-11-9-10-12-23(22)28-25(34)15-24-30(41-14-13-40(16-20(41)6)32(43)21(7)35)39-33(44)42(31(24)38-28)29-26(18(2)3)36-17-37-27(29)19(4)5/h8-12,15,17-20H,1,7,13-14,16H2,2-6H3/t20-/m0/s1.

What are the key properties of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 616.14 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-ethenylphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 168724618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).