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MI-538

CAT: 0127-BUP09488-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09488-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1857417-10-7
Purity
=98%
Smiles
Oc1cc2n(Cc3cn[nH]c3)c(cc2cc1CN1CCC(CC1)Nc1ncnc2sc(CC(F)(F)F)cc12)C#N

Chemical Information

1-((1H-pyrazol-4-yl)methyl)-6-hydroxy-5-((4-((6-(2,2,2-trifluoroethyl)thieno(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile
CAS Number1857417-10-7
PubChem CID117636625
IUPAC Name6-hydroxy-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
Molecular FormulaC27H25F3N8OS
Molecular Weight566.6
XLogP5
Topological Polar Surface Area147
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count40
Formal Charge0
Complexity914
SMILES
C1CN(CCC1NC2=C3C=C(SC3=NC=N2)CC(F)(F)F)CC4=C(C=C5C(=C4)C=C(N5CC6=CNN=C6)C#N)O
InChI
InChI=1S/C27H25F3N8OS/c28-27(29,30)9-21-7-22-25(32-15-33-26(22)40-21)36-19-1-3-37(4-2-19)14-18-5-17-6-20(10-31)38(23(17)8-24(18)39)13-16-11-34-35-12-16/h5-8,11-12,15,19,39H,1-4,9,13-14H2,(H,34,35)(H,32,33,36)
InChIKey
QXLJOBRSTCFLMC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-((1H-pyrazol-4-yl)methyl)-6-hydroxy-5-((4-((6-(2,2,2-trifluoroethyl)thieno(2,3-d)pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile
CAS: 1857417-10-7
CID: 117636625
Formula: C27H25F3N8OS
MW: 566.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight566.6
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass566.18241311
Monoisotopic Mass566.18241311
Topological Polar Surface Area147 Ų
Heavy Atom Count40
Formal Charge0
Complexity914
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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