2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen

C27H34F4N6OS — CID 158477525

IUPAC2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen
SMILESC.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1.[H][H].[H][H]
InChIInChI=1S/C26H26F4N6OS.CH4.2H2/c1-15-10-21(35-34-15)31-20-12-22(36-13-25(27,14-36)17-4-5-17)33-23(32-20)38-18-6-2-16(3-7-18)11-19(37)24(8-9-24)26(28,29)30;;;/h2-3,6-7,10,12,17H,4-5,8-9,11,13-14H2,1H3,(H2,31,32,33,34,35);1H4;2*1H
InChIKeyHHCRPHVRCUMWJH-UHFFFAOYSA-N
MW566.67 g/mol
LogP6.92
Rot. Bonds9

About 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen

2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen (PubChem CID 158477525) has the molecular formula C27H34F4N6OS and a molecular weight of 566.67 g/mol. Its IUPAC name is 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen.

Molecular Properties

Compound Name2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen
PubChem CID158477525
Molecular FormulaC27H34F4N6OS
Molecular Weight566.67 g/mol
Exact Mass566.25
IUPAC Name2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen
SMILESC.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1.[H][H].[H][H]
InChIInChI=1S/C26H26F4N6OS.CH4.2H2/c1-15-10-21(35-34-15)31-20-12-22(36-13-25(27,14-36)17-4-5-17)33-23(32-20)38-18-6-2-16(3-7-18)11-19(37)24(8-9-24)26(28,29)30;;;/h2-3,6-7,10,12,17H,4-5,8-9,11,13-14H2,1H3,(H2,31,32,33,34,35);1H4;2*1H
InChIKeyHHCRPHVRCUMWJH-UHFFFAOYSA-N
XLogP6.92
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen with MolForge

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Related Compounds

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 16066679
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 16665260
N-(4-(4-(3-methyl-1H-pyrazol-5-ylamino)-6-(3-cyclopropyl-3-fluoroazetidin-1-yl)pyrimidin-2-ylthio)phenyl)-3,3,3-trifluoropropanamide
CID 16665261
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 16665262
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
CID 16665263
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 16665347
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide
CID 16665348
2-cyclopropyl-N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 16665349
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
CID 16665350
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
CID 16718400
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4,4-difluoropentanamide
CID 57674933
N-[4-[4-(3-cyclopropyl-3-fluorocyclobutyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]cyclopropanecarboxamide
CID 57777530

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen?
The IUPAC name of 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen (CID 158477525) is 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen.
What is the SMILES notation for 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen?
The canonical SMILES for 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen is C.Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(CC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1.[H][H].[H][H].
What is the InChIKey of 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen?
The InChIKey is HHCRPHVRCUMWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6OS.CH4.2H2/c1-15-10-21(35-34-15)31-20-12-22(36-13-25(27,14-36)17-4-5-17)33-23(32-20)38-18-6-2-16(3-7-18)11-19(37)24(8-9-24)26(28,29)30;;;/h2-3,6-7,10,12,17H,4-5,8-9,11,13-14H2,1H3,(H2,31,32,33,34,35);1H4;2*1H.
What are the key properties of 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen?
2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen has a molecular weight of 566.67 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-[1-(trifluoromethyl)cyclopropyl]ethanone;methane;molecular hydrogen is sourced from PubChem (CID 158477525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).