tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate

C32H36ClF3N8O6S2 — CID 24959289

About tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 24959289) has the molecular formula C32H36ClF3N8O6S2 and a molecular weight of 785.27 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate
• PubChem CID: 24959289
• Molecular Formula: C32H36ClF3N8O6S2
• Molecular Weight: 785.27 g/mol
• Exact Mass: 784.18
• IUPAC Name: tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cc(-c3ccc4nc(NCc5ccc(S(N)(=O)=O)cc5)nc(NCC(F)(F)F)c4n3)ccc2Cl)CC1
• InChI: InChI=1S/C32H36ClF3N8O6S2/c1-31(2,3)50-30(45)44-14-12-21(13-15-44)43-52(48,49)26-16-20(6-9-23(26)33)24-10-11-25-27(40-24)28(39-18-32(34,35)36)42-29(41-25)38-17-19-4-7-22(8-5-19)51(37,46)47/h4-11,16,21,43H,12-15,17-18H2,1-3H3,(H2,37,46,47)(H2,38,39,41,42)
• InChIKey: CCGFCEILPWPCHT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 198.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.27
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate (CID 24959289) is tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cc(-c3ccc4nc(NCc5ccc(S(N)(=O)=O)cc5)nc(NCC(F)(F)F)c4n3)ccc2Cl)CC1.

What is the InChIKey of tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate?

The InChIKey is CCGFCEILPWPCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF3N8O6S2/c1-31(2,3)50-30(45)44-14-12-21(13-15-44)43-52(48,49)26-16-20(6-9-23(26)33)24-10-11-25-27(40-24)28(39-18-32(34,35)36)42-29(41-25)38-17-19-4-7-22(8-5-19)51(37,46)47/h4-11,16,21,43H,12-15,17-18H2,1-3H3,(H2,37,46,47)(H2,38,39,41,42).

What are the key properties of tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate?

tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 785.27 g/mol, XLogP of 5.26, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 24959289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).