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PI-3065

CAT: 0127-BUP10781-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10781-03Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
955977-50-1
Synonyms
PI3065
Purity
=95%
Smiles
Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1

Chemical Information

PI-3065
CAS Number955977-50-1
PubChem CID24937012
IUPAC Name4-[6-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(5-fluoro-1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
Molecular FormulaC27H31FN6OS
Molecular Weight506.6
XLogP3.7
Topological Polar Surface Area88.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity748
SMILES
C1CC1CN2CCN(CC2)CC3=CC4=C(S3)C(=NC(=N4)C5=C(C=CC6=C5C=CN6)F)N7CCOCC7
InChI
InChI=1S/C27H31FN6OS/c28-21-3-4-22-20(5-6-29-22)24(21)26-30-23-15-19(17-33-9-7-32(8-10-33)16-18-1-2-18)36-25(23)27(31-26)34-11-13-35-14-12-34/h3-6,15,18,29H,1-2,7-14,16-17H2
InChIKey
YDNOHCOYQVZOMC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PI-3065
CAS: 955977-50-1
CID: 24937012
Formula: C27H31FN6OS
MW: 506.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.6
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass506.22640897
Monoisotopic Mass506.22640897
Topological Polar Surface Area88.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity748
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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B4660-5.1PI-3065
A14338-100PI-3065 100mg
A14338-50PI-3065 50mg
A14338-10PI-3065 10mg
A14338-5PI-3065 5mg
A14338-200PI-3065 200mg
A14338-25PI-3065 25mg

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