N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen

C76H94ClF5N22O3S3 — CID 161460271

IUPACN-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)[C@H]4CCCN4C(C)C)cc3)n2)n[nH]1.Cc1cc(Nc2nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)nc(N3CCC3)c2F)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H35FN8OS.C24H21ClFN7OS.C24H24F3N7OS.7H2/c1-17(2)37-12-4-5-22(37)26(38)30-20-8-10-21(11-9-20)39-27-32-23(31-24-13-18(3)34-35-24)14-25(33-27)36-15-28(29,16-36)19-6-7-19;1-14-13-19(32-31-14)28-21-20(26)22(33-11-4-12-33)30-24(29-21)35-16-9-7-15(8-10-16)27-23(34)17-5-2-3-6-18(17)25;1-13-8-19(33-32-13)29-18-9-20(34-11-23(25,12-34)14-2-3-14)31-22(30-18)36-16-6-4-15(5-7-16)28-21(35)17-10-24(17,26)27;;;;;;;/h8-11,13-14,17,19,22H,4-7,12,15-16H2,1-3H3,(H,30,38)(H2,31,32,33,34,35);2-3,5-10,13H,4,11-12H2,1H3,(H,27,34)(H2,28,29,30,31,32);4-9,14,17H,2-3,10-12H2,1H3,(H,28,35)(H2,29,30,31,32,33);7*1H/t22-;;;;;;;;;/m1........./s1
InChIKeyWBRXVMOTKAIUFJ-YLLQWZTBSA-N
MW1590.38 g/mol
LogP17.47
Rot. Bonds24

About N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen

N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 161460271) has the molecular formula C76H94ClF5N22O3S3 and a molecular weight of 1590.38 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen
PubChem CID161460271
Molecular FormulaC76H94ClF5N22O3S3
Molecular Weight1590.38 g/mol
Exact Mass1588.67
IUPAC NameN-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)[C@H]4CCCN4C(C)C)cc3)n2)n[nH]1.Cc1cc(Nc2nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)nc(N3CCC3)c2F)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H35FN8OS.C24H21ClFN7OS.C24H24F3N7OS.7H2/c1-17(2)37-12-4-5-22(37)26(38)30-20-8-10-21(11-9-20)39-27-32-23(31-24-13-18(3)34-35-24)14-25(33-27)36-15-28(29,16-36)19-6-7-19;1-14-13-19(32-31-14)28-21-20(26)22(33-11-4-12-33)30-24(29-21)35-16-9-7-15(8-10-16)27-23(34)17-5-2-3-6-18(17)25;1-13-8-19(33-32-13)29-18-9-20(34-11-23(25,12-34)14-2-3-14)31-22(30-18)36-16-6-4-15(5-7-16)28-21(35)17-10-24(17,26)27;;;;;;;/h8-11,13-14,17,19,22H,4-7,12,15-16H2,1-3H3,(H,30,38)(H2,31,32,33,34,35);2-3,5-10,13H,4,11-12H2,1H3,(H,27,34)(H2,28,29,30,31,32);4-9,14,17H,2-3,10-12H2,1H3,(H,28,35)(H2,29,30,31,32,33);7*1H/t22-;;;;;;;;;/m1........./s1
InChIKeyWBRXVMOTKAIUFJ-YLLQWZTBSA-N
XLogP17.47
TPSA299.73 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001590.38
LogP ≤ 517.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Analyze N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide;N-[4-[4-(3,3-difluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;ethyl [3-methyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]sulfanylpyrimidin-4-yl]azetidin-3-yl] hydrogen phosphate;molecular hydrogen
CID 157342858
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chloro-6-methylpyridine-4-carboxamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;molecular hydrogen
CID 157442081
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(2-chlorophenyl)acetamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(3-chlorophenyl)acetamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide;molecular hydrogen
CID 157510289
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-chlorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-3-(trifluoromethyl)benzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen
CID 157626049
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(2-chlorophenyl)acetamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(3-chlorophenyl)acetamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen
CID 157636958
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;molecular hydrogen
CID 158312715
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-[(dimethylamino)methyl]benzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-[(dimethylamino)methyl]benzamide;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[4-(1,1,1-trifluorobutan-2-ylamino)phenyl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen
CID 158355409
N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen
CID 158428978
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3-chloro-2-fluorobenzamide;N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-(trifluoromethyl)pyridine-3-carboxamide;2-chloro-N-[4-[4-(3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]benzamide;molecular hydrogen
CID 158447493
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-dimethylpropanamide;N-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;N-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;molecular hydrogen
CID 158698144
N-[5-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-2-chlorobenzamide;4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-ylsulfanylpyrimidin-4-amine;molecular hydrogen
CID 159121285
N-[4-[4-(azetidin-1-ylmethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide;1-[4-[4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]pyrrolidin-2-one;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-naphthalen-2-ylsulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen
CID 159421986

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen?
The IUPAC name of N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen (CID 161460271) is N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen?
The canonical SMILES for N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)[C@H]4CCCN4C(C)C)cc3)n2)n[nH]1.Cc1cc(Nc2nc(Sc3ccc(NC(=O)c4ccccc4Cl)cc3)nc(N3CCC3)c2F)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen?
The InChIKey is WBRXVMOTKAIUFJ-YLLQWZTBSA-N. The full InChI is InChI=1S/C28H35FN8OS.C24H21ClFN7OS.C24H24F3N7OS.7H2/c1-17(2)37-12-4-5-22(37)26(38)30-20-8-10-21(11-9-20)39-27-32-23(31-24-13-18(3)34-35-24)14-25(33-27)36-15-28(29,16-36)19-6-7-19;1-14-13-19(32-31-14)28-21-20(26)22(33-11-4-12-33)30-24(29-21)35-16-9-7-15(8-10-16)27-23(34)17-5-2-3-6-18(17)25;1-13-8-19(33-32-13)29-18-9-20(34-11-23(25,12-34)14-2-3-14)31-22(30-18)36-16-6-4-15(5-7-16)28-21(35)17-10-24(17,26)27;;;;;;;/h8-11,13-14,17,19,22H,4-7,12,15-16H2,1-3H3,(H,30,38)(H2,31,32,33,34,35);2-3,5-10,13H,4,11-12H2,1H3,(H,27,34)(H2,28,29,30,31,32);4-9,14,17H,2-3,10-12H2,1H3,(H,28,35)(H2,29,30,31,32,33);7*1H/t22-;;;;;;;;;/m1........./s1.
What are the key properties of N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen?
N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 1590.38 g/mol, XLogP of 17.47, 24 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azetidin-1-yl)-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-chlorobenzamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;(2R)-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-propan-2-ylpyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 161460271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).