MI5

N-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

Created:2010-09-13
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count54
Aromatic Bond Count21
2D diagram of MI5

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Chemical Component Summary

NameN-(3-methylisothiazol-5-yl)-3-(1-methyl-1H-pyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
Systematic Name (OpenEye OEToolkits)3-methyl-N-[3-(1-methylpyrazol-4-yl)-5-[(3R)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]-1,2-thiazol-5-amine
FormulaC19 H22 N8 S
Molecular Weight394.497
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n5sc(Nc2n4ncc(c1cn(nc1)C)c4nc(c2)C3CCCNC3)cc5C
SMILESCACTVS3.370Cn1cc(cn1)c2cnn3c(Nc4snc(C)c4)cc(nc23)[CH]5CCCNC5
SMILESOpenEye OEToolkits1.7.0Cc1cc(sn1)Nc2cc(nc3n2ncc3c4cnn(c4)C)C5CCCNC5
Canonical SMILESCACTVS3.370 Cn1cc(cn1)c2cnn3c(Nc4snc(C)c4)cc(nc23)[C@@H]5CCCNC5
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1cc(sn1)Nc2cc(nc3n2ncc3c4cnn(c4)C)[C@@H]5CCCNC5
InChIInChI1.03 InChI=1S/C19H22N8S/c1-12-6-18(28-25-12)24-17-7-16(13-4-3-5-20-8-13)23-19-15(10-22-27(17)19)14-9-21-26(2)11-14/h6-7,9-11,13,20,24H,3-5,8H2,1-2H3/t13-/m1/s1
InChIKeyInChI1.03 GZPYWHILDNLCNY-CYBMUJFWSA-N

Related Resource References

Resource NameReference
PubChem 49867310