tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate

C28H36ClFN6O2 — CID 155345023

About tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate

tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate (PubChem CID 155345023) has the molecular formula C28H36ClFN6O2 and a molecular weight of 543.09 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate
• PubChem CID: 155345023
• Molecular Formula: C28H36ClFN6O2
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.26
• IUPAC Name: tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate
• SMILES: C=CC1CN(C(=O)OC(C)(C)C)CCN1C1=NC(C)N(c2c(C)ccnc2C(C)C)c2nc(Cl)c(F)cc21
• InChI: InChI=1S/C28H36ClFN6O2/c1-9-19-15-34(27(37)38-28(6,7)8)12-13-35(19)25-20-14-21(30)24(29)33-26(20)36(18(5)32-25)23-17(4)10-11-31-22(23)16(2)3/h9-11,14,16,18-19H,1,12-13,15H2,2-8H3
• InChIKey: XKZHATJMGSFGGA-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 74.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate (CID 155345023) is tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate is C=CC1CN(C(=O)OC(C)(C)C)CCN1C1=NC(C)N(c2c(C)ccnc2C(C)C)c2nc(Cl)c(F)cc21.

What is the InChIKey of tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate?

The InChIKey is XKZHATJMGSFGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN6O2/c1-9-19-15-34(27(37)38-28(6,7)8)12-13-35(19)25-20-14-21(30)24(29)33-26(20)36(18(5)32-25)23-17(4)10-11-31-22(23)16(2)3/h9-11,14,16,18-19H,1,12-13,15H2,2-8H3.

What are the key properties of tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate?

tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate has a molecular weight of 543.09 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-chloro-6-fluoro-2-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate is sourced from PubChem (CID 155345023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).