tert-butyl N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate

C32H36ClF3N8O6S2 — CID 24960020

IUPACtert-butyl N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cc(-c3ccc4nc(NCc5ccc(S(N)(=O)=O)cc5)nc(NCC(F)(F)F)c4n3)ccc2Cl)CC1
InChIInChI=1S/C32H36ClF3N8O6S2/c1-31(2,3)50-30(45)40-21-12-14-44(15-13-21)52(48,49)26-16-20(6-9-23(26)33)24-10-11-25-27(41-24)28(39-18-32(34,35)36)43-29(42-25)38-17-19-4-7-22(8-5-19)51(37,46)47/h4-11,16,21H,12-15,17-18H2,1-3H3,(H,40,45)(H2,37,46,47)(H2,38,39,42,43)
InChIKeyFKTAAKRIDYWFOW-UHFFFAOYSA-N
MW785.27 g/mol
LogP5.26
Rot. Bonds10

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

tert-butyl N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate (PubChem CID 24960020) has the molecular formula C32H36ClF3N8O6S2 and a molecular weight of 785.27 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate
PubChem CID24960020
Molecular FormulaC32H36ClF3N8O6S2
Molecular Weight785.27 g/mol
Exact Mass784.18
IUPAC Nametert-butyl N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cc(-c3ccc4nc(NCc5ccc(S(N)(=O)=O)cc5)nc(NCC(F)(F)F)c4n3)ccc2Cl)CC1
InChIInChI=1S/C32H36ClF3N8O6S2/c1-31(2,3)50-30(45)40-21-12-14-44(15-13-21)52(48,49)26-16-20(6-9-23(26)33)24-10-11-25-27(41-24)28(39-18-32(34,35)36)43-29(42-25)38-17-19-4-7-22(8-5-19)51(37,46)47/h4-11,16,21H,12-15,17-18H2,1-3H3,(H,40,45)(H2,37,46,47)(H2,38,39,42,43)
InChIKeyFKTAAKRIDYWFOW-UHFFFAOYSA-N
XLogP5.26
TPSA198.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.27
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate (CID 24960020) is tert-butyl N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=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 N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate?
The InChIKey is FKTAAKRIDYWFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF3N8O6S2/c1-31(2,3)50-30(45)40-21-12-14-44(15-13-21)52(48,49)26-16-20(6-9-23(26)33)24-10-11-25-27(41-24)28(39-18-32(34,35)36)43-29(42-25)38-17-19-4-7-22(8-5-19)51(37,46)47/h4-11,16,21H,12-15,17-18H2,1-3H3,(H,40,45)(H2,37,46,47)(H2,38,39,42,43).
What are the key properties of tert-butyl N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate 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 N-[1-[2-chloro-5-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 24960020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).