2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile

C16H17F3N6S — CID 130419521

IUPAC2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCNc1nc(Nc2sc(C(C)(C)C#N)nc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C16H17F3N6S/c1-15(2,7-20)13-23-10(8-4-5-8)12(26-13)25-14-22-6-9(16(17,18)19)11(21-3)24-14/h6,8H,4-5H2,1-3H3,(H2,21,22,24,25)
InChIKeyMABHKGPHUAEKLF-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.42
Rot. Bonds5

About 2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile

2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile (PubChem CID 130419521) has the molecular formula C16H17F3N6S and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
PubChem CID130419521
Molecular FormulaC16H17F3N6S
Molecular Weight382.42 g/mol
Exact Mass382.12
IUPAC Name2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCNc1nc(Nc2sc(C(C)(C)C#N)nc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C16H17F3N6S/c1-15(2,7-20)13-23-10(8-4-5-8)12(26-13)25-14-22-6-9(16(17,18)19)11(21-3)24-14/h6,8H,4-5H2,1-3H3,(H2,21,22,24,25)
InChIKeyMABHKGPHUAEKLF-UHFFFAOYSA-N
XLogP4.42
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-[3-cyclopropyl-1-[(1S,2R)-2-methylcyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 155461424
2-N-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 162606931
(3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
CID 130409011
2,2-dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123
2-N-[3-cyclopropyl-1-[(1S,2R)-2-methylcyclopropyl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146606632
cis-(1S,2R)-2-[3-cyclopropyl-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-1-methylcyclopropane-1-carbonitrile
CID 146565751
5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-piperidin-4-yloxypyridine-2-carbonitrile
CID 164619688
3-[2-(cyclopropylamino)ethylamino]-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 150491162
2-[5-fluoro-2-methyl-3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
CID 174322011
(2S)-3,3-difluoro-2-methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 166596292
2-N-(1-cyclopentyl-5-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419887
2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 145368514

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile (CID 130419521) is 2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile is CNc1nc(Nc2sc(C(C)(C)C#N)nc2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is MABHKGPHUAEKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6S/c1-15(2,7-20)13-23-10(8-4-5-8)12(26-13)25-14-22-6-9(16(17,18)19)11(21-3)24-14/h6,8H,4-5H2,1-3H3,(H2,21,22,24,25).
What are the key properties of 2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile?
2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 382.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 130419521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).