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RET-IN-1 5mg

CAT: 0628-A19015-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A19015-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2222755-14-6

Chemical Information

Ret-IN-1
CAS Number2222755-14-6
PubChem CID134437053
IUPAC Name4-[5-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]-6-[[(2R)-morpholin-2-yl]methoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
Molecular FormulaC29H31N9O3
Molecular Weight553.6
XLogP0.8
Topological Polar Surface Area126
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity924
SMILES
COC1=NC=C(C=C1)CN2C3CC2CN(C3)C4=NC=C(N=C4)C5=CC(=CN6C5=C(C=N6)C#N)OC[C@H]7CNCCO7
InChI
InChI=1S/C29H31N9O3/c1-39-28-3-2-19(9-34-28)14-37-21-6-22(37)16-36(15-21)27-13-32-26(12-33-27)25-7-23(41-18-24-11-31-4-5-40-24)17-38-29(25)20(8-30)10-35-38/h2-3,7,9-10,12-13,17,21-22,24,31H,4-6,11,14-16,18H2,1H3/t21?,22?,24-/m1/s1
InChIKey
GTQISTQEBXXLPC-UBVWURDFSA-N
Chemical Structure
2D Structure
2D structure of Ret-IN-1
CAS: 2222755-14-6
CID: 134437053
Formula: C29H31N9O3
MW: 553.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.6
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass553.25498588
Monoisotopic Mass553.25498588
Topological Polar Surface Area126 Ų
Heavy Atom Count41
Formal Charge0
Complexity924
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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