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

C34H38ClFN5O3P — CID 148660036

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

6-chloro-1-(4-dimethylphosphoryl-2-methyl-6-propan-2-ylphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 148660036) has the molecular formula C34H38ClFN5O3P and a molecular weight of 650.14 g/mol. Its IUPAC name is 6-chloro-1-(4-dimethylphosphoryl-2-methyl-6-propan-2-ylphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-(4-dimethylphosphoryl-2-methyl-6-propan-2-ylphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 148660036
• Molecular Formula: C34H38ClFN5O3P
• Molecular Weight: 650.14 g/mol
• Exact Mass: 649.24
• IUPAC Name: 6-chloro-1-(4-dimethylphosphoryl-2-methyl-6-propan-2-ylphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-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)cc(P(C)(C)=O)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C34H38ClFN5O3P/c1-9-29(42)39-17-22(6)40(18-21(39)5)32-26-16-27(35)30(24-12-10-11-13-28(24)36)37-33(26)41(34(43)38-32)31-20(4)14-23(45(7,8)44)15-25(31)19(2)3/h9-16,19,21-22H,1,17-18H2,2-8H3/t21-,22+/m1/s1
• InChIKey: NNPCSJRKEOFVDR-YADHBBJMSA-N
• XLogP: 6.53
• TPSA: 88.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.14
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-dimethylphosphoryl-2-methyl-6-propan-2-ylphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-(4-dimethylphosphoryl-2-methyl-6-propan-2-ylphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 148660036) is 6-chloro-1-(4-dimethylphosphoryl-2-methyl-6-propan-2-ylphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-1-(4-dimethylphosphoryl-2-methyl-6-propan-2-ylphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-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)cc(P(C)(C)=O)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is NNPCSJRKEOFVDR-YADHBBJMSA-N. The full InChI is InChI=1S/C34H38ClFN5O3P/c1-9-29(42)39-17-22(6)40(18-21(39)5)32-26-16-27(35)30(24-12-10-11-13-28(24)36)37-33(26)41(34(43)38-32)31-20(4)14-23(45(7,8)44)15-25(31)19(2)3/h9-16,19,21-22H,1,17-18H2,2-8H3/t21-,22+/m1/s1.

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

6-chloro-1-(4-dimethylphosphoryl-2-methyl-6-propan-2-ylphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 650.14 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(4-dimethylphosphoryl-2-methyl-6-propan-2-ylphenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 148660036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).