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

C34H37ClFN7O2 — CID 153110205

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-ethenyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153110205) has the molecular formula C34H37ClFN7O2 and a molecular weight of 630.17 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-ethenyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-ethenyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153110205
• Molecular Formula: C34H37ClFN7O2
• Molecular Weight: 630.17 g/mol
• Exact Mass: 629.27
• IUPAC Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-ethenyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(C=C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C34H37ClFN7O2/c1-9-26-37-28(18(3)4)31(29(38-26)19(5)6)43-33-23(15-24(35)30(39-33)22-13-11-12-14-25(22)36)32(40-34(43)45)42-17-20(7)41(16-21(42)8)27(44)10-2/h9-15,18-21H,1-2,16-17H2,3-8H3/t20-,21+/m1/s1
• InChIKey: VSTVFNVLOUBFBK-RTWAWAEBSA-N
• XLogP: 6.53
• TPSA: 97.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.17
LogP ≤ 5	6.53
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-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-ethenyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-ethenyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 153110205) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-ethenyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-ethenyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(C=C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is VSTVFNVLOUBFBK-RTWAWAEBSA-N. The full InChI is InChI=1S/C34H37ClFN7O2/c1-9-26-37-28(18(3)4)31(29(38-26)19(5)6)43-33-23(15-24(35)30(39-33)22-13-11-12-14-25(22)36)32(40-34(43)45)42-17-20(7)41(16-21(42)8)27(44)10-2/h9-15,18-21H,1-2,16-17H2,3-8H3/t20-,21+/m1/s1.

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-ethenyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 630.17 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-ethenyl-4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153110205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).