N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen

C69H87F6N23O2S2 — CID 160944348

IUPACN-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4(C)CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H28FN7OS.C22H20F4N8S.C22H25FN8O.7H2/c1-15-11-20(32-31-15)28-19-12-21(33-13-25(26,14-33)16-3-4-16)30-23(29-19)35-18-7-5-17(6-8-18)27-22(34)24(2)9-10-24;1-11-6-17(33-32-11)29-16-8-18(34-9-21(23,10-34)12-2-3-12)31-20(30-16)35-13-4-5-14-15(7-13)28-19(27-14)22(24,25)26;1-13-9-19(30-29-13)26-18-10-20(31-11-22(23,12-31)15-3-4-15)28-21(27-18)25-17-7-5-16(6-8-17)24-14(2)32;;;;;;;/h5-8,11-12,16H,3-4,9-10,13-14H2,1-2H3,(H,27,34)(H2,28,29,30,31,32);4-8,12H,2-3,9-10H2,1H3,(H,27,28)(H2,29,30,31,32,33);5-10,15H,3-4,11-12H2,1-2H3,(H,24,32)(H3,25,26,27,28,29,30);7*1H
InChIKeySUXMTIQUHNXANA-UHFFFAOYSA-N
MW1448.74 g/mol
LogP15.93
Rot. Bonds21

About N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen

N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen (PubChem CID 160944348) has the molecular formula C69H87F6N23O2S2 and a molecular weight of 1448.74 g/mol. Its IUPAC name is N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen
PubChem CID160944348
Molecular FormulaC69H87F6N23O2S2
Molecular Weight1448.74 g/mol
Exact Mass1447.68
IUPAC NameN-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4(C)CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H28FN7OS.C22H20F4N8S.C22H25FN8O.7H2/c1-15-11-20(32-31-15)28-19-12-21(33-13-25(26,14-33)16-3-4-16)30-23(29-19)35-18-7-5-17(6-8-18)27-22(34)24(2)9-10-24;1-11-6-17(33-32-11)29-16-8-18(34-9-21(23,10-34)12-2-3-12)31-20(30-16)35-13-4-5-14-15(7-13)28-19(27-14)22(24,25)26;1-13-9-19(30-29-13)26-18-10-20(31-11-22(23,12-31)15-3-4-15)28-21(27-18)25-17-7-5-16(6-8-17)24-14(2)32;;;;;;;/h5-8,11-12,16H,3-4,9-10,13-14H2,1-2H3,(H,27,34)(H2,28,29,30,31,32);4-8,12H,2-3,9-10H2,1H3,(H,27,28)(H2,29,30,31,32,33);5-10,15H,3-4,11-12H2,1-2H3,(H,24,32)(H3,25,26,27,28,29,30);7*1H
InChIKeySUXMTIQUHNXANA-UHFFFAOYSA-N
XLogP15.93
TPSA308.10 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001448.74
LogP ≤ 515.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Analyze N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen with MolForge

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Related Compounds

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-methylquinolin-6-yl)sulfanylpyrimidin-4-amine;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-yl]azetidin-3-ol;molecular hydrogen
CID 157185978
N-[4-[4-[2-(azetidin-1-yl)ethyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;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;N-[4-[4-(3-ethyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen
CID 157519453
N-[4-[4-(1,3-diaminobut-2-enylideneamino)-6-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide;molecular hydrogen
CID 157610106
N-[5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-pyridinyl]-3,3-difluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine;molecular hydrogen
CID 159202363
6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;N-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 159709183
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol;molecular hydrogen
CID 159783071
N-[4-[4-[2-(azetidin-1-yl)ethyl]-6-(1,3-diaminobut-2-enylideneamino)pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen
CID 160328650
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2-difluorocyclopropane-1-carboxamide;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;molecular hydrogen
CID 160708271
2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide;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;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-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4,4-trifluorobutanamide
CID 160714858
2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(1-methylcyclopropyl)ethanone;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;1-[4-[[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]propan-2-one;molecular hydrogen;4,4,4-trifluoro-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-pyrrolidin-1-ylazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]butan-2-one
CID 161015901
N-[4-[4-[2-(azetidin-1-yl)ethyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;N-[4-[4-(3-ethyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide;N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanyl-6-(3-morpholin-4-ylazetidin-1-yl)pyrimidin-4-amine;molecular hydrogen
CID 161510675
molecular hydrogen;3,3,3-trifluoro-N-[4-[4-[3-(2-fluoropropan-2-yl)-3-methylazetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;3,3,3-trifluoro-N-[4-[4-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide;3,3,3-trifluoro-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(3-propan-2-ylideneazetidin-1-yl)pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 161708442

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen?
The IUPAC name of N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen (CID 160944348) is N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen.
What is the SMILES notation for N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen?
The canonical SMILES for N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen is CC(=O)Nc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CC(F)(C4CC4)C3)n2)cc1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4(C)CC4)cc3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)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-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen?
The InChIKey is SUXMTIQUHNXANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7OS.C22H20F4N8S.C22H25FN8O.7H2/c1-15-11-20(32-31-15)28-19-12-21(33-13-25(26,14-33)16-3-4-16)30-23(29-19)35-18-7-5-17(6-8-18)27-22(34)24(2)9-10-24;1-11-6-17(33-32-11)29-16-8-18(34-9-21(23,10-34)12-2-3-12)31-20(30-16)35-13-4-5-14-15(7-13)28-19(27-14)22(24,25)26;1-13-9-19(30-29-13)26-18-10-20(31-11-22(23,12-31)15-3-4-15)28-21(27-18)25-17-7-5-16(6-8-17)24-14(2)32;;;;;;;/h5-8,11-12,16H,3-4,9-10,13-14H2,1-2H3,(H,27,34)(H2,28,29,30,31,32);4-8,12H,2-3,9-10H2,1H3,(H,27,28)(H2,29,30,31,32,33);5-10,15H,3-4,11-12H2,1-2H3,(H,24,32)(H3,25,26,27,28,29,30);7*1H.
What are the key properties of N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen?
N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen has a molecular weight of 1448.74 g/mol, XLogP of 15.93, 21 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide;N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-methylcyclopropane-1-carboxamide;6-(3-cyclopropyl-3-fluoroazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]sulfanyl]pyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 160944348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).