tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C33H31F3N6O4S2 — CID 154954642

IUPACtert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H31F3N6O4S2/c1-19(39-32(43)46-33(2,3)4)18-38-31-37-17-16-25(40-31)28-27(41-30(47-28)20-10-6-5-7-11-20)21-12-8-15-24(26(21)36)42-48(44,45)29-22(34)13-9-14-23(29)35/h5-17,19,42H,18H2,1-4H3,(H,39,43)(H,37,38,40)/t19-/m0/s1
InChIKeyDKWZTZJBHIFGDE-IBGZPJMESA-N
MW696.78 g/mol
LogP7.48
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 154954642) has the molecular formula C33H31F3N6O4S2 and a molecular weight of 696.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID154954642
Molecular FormulaC33H31F3N6O4S2
Molecular Weight696.78 g/mol
Exact Mass696.18
IUPAC Nametert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H31F3N6O4S2/c1-19(39-32(43)46-33(2,3)4)18-38-31-37-17-16-25(40-31)28-27(41-30(47-28)20-10-6-5-7-11-20)21-12-8-15-24(26(21)36)42-48(44,45)29-22(34)13-9-14-23(29)35/h5-17,19,42H,18H2,1-4H3,(H,39,43)(H,37,38,40)/t19-/m0/s1
InChIKeyDKWZTZJBHIFGDE-IBGZPJMESA-N
XLogP7.48
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.78
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate with MolForge

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Related Compounds

2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
CID 154954616
propyl N-[(2S)-1-amino-3-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 170233923
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 154958236
2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 154954785
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 154957970
N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-4-methoxybenzenesulfonamide
CID 154954627
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;2,6-dichloro-N-[2-fluoro-3-[2-(5-fluoro-2-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide;2,6-difluoro-N-[2-fluoro-3-[5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
CID 163846244
N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride
CID 163422198
methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 67996916
[1-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66915103
methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-fluoro-3-[(6-fluoro-5-methoxy-2-pyridinyl)sulfonylamino]phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]butan-2-yl]carbamate
CID 170234336
methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 67996779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 154954642) is tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is C[C@@H](CNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is DKWZTZJBHIFGDE-IBGZPJMESA-N. The full InChI is InChI=1S/C33H31F3N6O4S2/c1-19(39-32(43)46-33(2,3)4)18-38-31-37-17-16-25(40-31)28-27(41-30(47-28)20-10-6-5-7-11-20)21-12-8-15-24(26(21)36)42-48(44,45)29-22(34)13-9-14-23(29)35/h5-17,19,42H,18H2,1-4H3,(H,39,43)(H,37,38,40)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 696.78 g/mol, XLogP of 7.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-phenyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 154954642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).