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

C45H56F7N17OS — CID 159202363

IUPACN-[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
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Nc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CC(C)(F)F)nc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H25F3N8OS.C22H21F4N9.5H2/c1-13-7-18(33-32-13)28-17-8-19(34-11-23(26,12-34)14-3-4-14)31-21(30-17)36-15-5-6-16(27-10-15)29-20(35)9-22(2,24)25;1-11-6-17(34-33-11)30-16-8-18(35-9-21(23,10-35)12-2-3-12)32-20(31-16)27-13-4-5-14-15(7-13)29-19(28-14)22(24,25)26;;;;;/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H,27,29,35)(H2,28,30,31,32,33);4-8,12H,2-3,9-10H2,1H3,(H,28,29)(H3,27,30,31,32,33,34);5*1H
InChIKeyKPLJHZFEHPNSIL-UHFFFAOYSA-N
MW1016.11 g/mol
LogP10.78
Rot. Bonds15

About 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

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 (PubChem CID 159202363) has the molecular formula C45H56F7N17OS and a molecular weight of 1016.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID159202363
Molecular FormulaC45H56F7N17OS
Molecular Weight1016.11 g/mol
Exact Mass1015.45
IUPAC NameN-[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
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Nc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CC(C)(F)F)nc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H25F3N8OS.C22H21F4N9.5H2/c1-13-7-18(33-32-13)28-17-8-19(34-11-23(26,12-34)14-3-4-14)31-21(30-17)36-15-5-6-16(27-10-15)29-20(35)9-22(2,24)25;1-11-6-17(34-33-11)30-16-8-18(35-9-21(23,10-35)12-2-3-12)32-20(31-16)27-13-4-5-14-15(7-13)29-19(28-14)22(24,25)26;;;;;/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H,27,29,35)(H2,28,30,31,32,33);4-8,12H,2-3,9-10H2,1H3,(H,28,29)(H3,27,30,31,32,33,34);5*1H
InChIKeyKPLJHZFEHPNSIL-UHFFFAOYSA-N
XLogP10.78
TPSA222.16 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001016.11
LogP ≤ 510.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Nc3ccc4nc(C(F)(F)F)[nH]c4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)CC(C)(F)F)nc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is KPLJHZFEHPNSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8OS.C22H21F4N9.5H2/c1-13-7-18(33-32-13)28-17-8-19(34-11-23(26,12-34)14-3-4-14)31-21(30-17)36-15-5-6-16(27-10-15)29-20(35)9-22(2,24)25;1-11-6-17(34-33-11)30-16-8-18(35-9-21(23,10-35)12-2-3-12)32-20(31-16)27-13-4-5-14-15(7-13)29-19(28-14)22(24,25)26;;;;;/h5-8,10,14H,3-4,9,11-12H2,1-2H3,(H,27,29,35)(H2,28,30,31,32,33);4-8,12H,2-3,9-10H2,1H3,(H,28,29)(H3,27,30,31,32,33,34);5*1H.
What are the key properties of 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?
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 has a molecular weight of 1016.11 g/mol, XLogP of 10.78, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159202363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).