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

C36H41ClFN7O2 — CID 148925481

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[4-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 148925481) has the molecular formula C36H41ClFN7O2 and a molecular weight of 658.22 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[4-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]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]-7-(2-fluorophenyl)-1-[4-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 148925481
• Molecular Formula: C36H41ClFN7O2
• Molecular Weight: 658.22 g/mol
• Exact Mass: 657.30
• IUPAC Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[4-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)cc(CN4CCCC4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C36H41ClFN7O2/c1-7-30(46)43-18-24(6)44(19-23(43)5)34-27-17-28(37)32(26-12-8-9-13-29(26)38)40-35(27)45(36(47)41-34)33-22(4)16-25(39-31(33)21(2)3)20-42-14-10-11-15-42/h7-9,12-13,16-17,21,23-24H,1,10-11,14-15,18-20H2,2-6H3/t23-,24+/m1/s1
• InChIKey: PKXDENWTOCKXHS-RPWUZVMVSA-N
• XLogP: 6.27
• TPSA: 87.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.22
LogP ≤ 5	6.27
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]-7-(2-fluorophenyl)-1-[4-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]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]-7-(2-fluorophenyl)-1-[4-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one (CID 148925481) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[4-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]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]-7-(2-fluorophenyl)-1-[4-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]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]-7-(2-fluorophenyl)-1-[4-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)cc(CN4CCCC4)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]-7-(2-fluorophenyl)-1-[4-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is PKXDENWTOCKXHS-RPWUZVMVSA-N. The full InChI is InChI=1S/C36H41ClFN7O2/c1-7-30(46)43-18-24(6)44(19-23(43)5)34-27-17-28(37)32(26-12-8-9-13-29(26)38)40-35(27)45(36(47)41-34)33-22(4)16-25(39-31(33)21(2)3)20-42-14-10-11-15-42/h7-9,12-13,16-17,21,23-24H,1,10-11,14-15,18-20H2,2-6H3/t23-,24+/m1/s1.

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[4-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 658.22 g/mol, XLogP of 6.27, 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]-7-(2-fluorophenyl)-1-[4-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 148925481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).