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

C72H94F5N21O5S3 — CID 158698144

IUPACN-[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
SMILESCc1cc(Nc2cc(N3CC(C)(O)C3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)C(C)(C)C)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H24F3N7O2S.C24H25F2N7O2S.C22H27N7OS.9H2/c1-15-11-21(35-34-15)31-20-12-22(36-13-25(2,38)14-36)33-24(32-20)39-17-9-7-16(8-10-17)30-23(37)18-5-3-4-6-19(18)26(27,28)29;1-13-8-19(32-31-13)28-18-9-20(33-11-23(35,12-33)14-2-3-14)30-22(29-18)36-16-6-4-15(5-7-16)27-21(34)17-10-24(17,25)26;1-14-12-18(28-27-14)24-17-13-19(29-10-5-11-29)26-21(25-17)31-16-8-6-15(7-9-16)23-20(30)22(2,3)4;;;;;;;;;/h3-12,38H,13-14H2,1-2H3,(H,30,37)(H2,31,32,33,34,35);4-9,14,17,35H,2-3,10-12H2,1H3,(H,27,34)(H2,28,29,30,31,32);6-9,12-13H,5,10-11H2,1-4H3,(H,23,30)(H2,24,25,26,27,28);9*1H
InChIKeyIHEWFMUUPUGHQL-UHFFFAOYSA-N
MW1524.88 g/mol
LogP16.01
Rot. Bonds21

About 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

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 (PubChem CID 158698144) has the molecular formula C72H94F5N21O5S3 and a molecular weight of 1524.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID158698144
Molecular FormulaC72H94F5N21O5S3
Molecular Weight1524.88 g/mol
Exact Mass1523.68
IUPAC NameN-[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
SMILESCc1cc(Nc2cc(N3CC(C)(O)C3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)C(C)(C)C)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H24F3N7O2S.C24H25F2N7O2S.C22H27N7OS.9H2/c1-15-11-21(35-34-15)31-20-12-22(36-13-25(2,38)14-36)33-24(32-20)39-17-9-7-16(8-10-17)30-23(37)18-5-3-4-6-19(18)26(27,28)29;1-13-8-19(32-31-13)28-18-9-20(33-11-23(35,12-33)14-2-3-14)30-22(29-18)36-16-6-4-15(5-7-16)27-21(34)17-10-24(17,25)26;1-14-12-18(28-27-14)24-17-13-19(29-10-5-11-29)26-21(25-17)31-16-8-6-15(7-9-16)23-20(30)22(2,3)4;;;;;;;;;/h3-12,38H,13-14H2,1-2H3,(H,30,37)(H2,31,32,33,34,35);4-9,14,17,35H,2-3,10-12H2,1H3,(H,27,34)(H2,28,29,30,31,32);6-9,12-13H,5,10-11H2,1-4H3,(H,23,30)(H2,24,25,26,27,28);9*1H
InChIKeyIHEWFMUUPUGHQL-UHFFFAOYSA-N
XLogP16.01
TPSA336.95 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001524.88
LogP ≤ 516.01
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2cc(N3CC(C)(O)C3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4CC4(F)F)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)C(C)(C)C)cc3)n2)n[nH]1.[H][H].[H][H].[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)-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?
The InChIKey is IHEWFMUUPUGHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O2S.C24H25F2N7O2S.C22H27N7OS.9H2/c1-15-11-21(35-34-15)31-20-12-22(36-13-25(2,38)14-36)33-24(32-20)39-17-9-7-16(8-10-17)30-23(37)18-5-3-4-6-19(18)26(27,28)29;1-13-8-19(32-31-13)28-18-9-20(33-11-23(35,12-33)14-2-3-14)30-22(29-18)36-16-6-4-15(5-7-16)27-21(34)17-10-24(17,25)26;1-14-12-18(28-27-14)24-17-13-19(29-10-5-11-29)26-21(25-17)31-16-8-6-15(7-9-16)23-20(30)22(2,3)4;;;;;;;;;/h3-12,38H,13-14H2,1-2H3,(H,30,37)(H2,31,32,33,34,35);4-9,14,17,35H,2-3,10-12H2,1H3,(H,27,34)(H2,28,29,30,31,32);6-9,12-13H,5,10-11H2,1-4H3,(H,23,30)(H2,24,25,26,27,28);9*1H.
What are the key properties of 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?
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 has a molecular weight of 1524.88 g/mol, XLogP of 16.01, 21 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158698144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).