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BDP9066

CAT: 0127-BUP09031-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09031-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2226507-04-4
Purity
=98%
Smiles
C1CC[C@@]2(CCCN(C2)c2cc[nH]c3ncc(-c4ccncn4)c23)NC1

Chemical Information

(6S)-8-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane
CAS Number2226507-04-4
PubChem CID132275018
IUPAC Name(6S)-8-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane
Molecular FormulaC20H24N6
Molecular Weight348.4
XLogP2.2
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity487
SMILES
C1CCN[C@@]2(C1)CCCN(C2)C3=C4C(=CNC4=NC=C3)C5=NC=NC=C5
InChI
InChI=1S/C20H24N6/c1-2-8-25-20(6-1)7-3-11-26(13-20)17-5-10-22-19-18(17)15(12-23-19)16-4-9-21-14-24-16/h4-5,9-10,12,14,25H,1-3,6-8,11,13H2,(H,22,23)/t20-/m0/s1
InChIKey
UELSMLDRSQFVHG-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of (6S)-8-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane
CAS: 2226507-04-4
CID: 132275018
Formula: C20H24N6
MW: 348.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight348.4
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass348.20624479
Monoisotopic Mass348.20624479
Topological Polar Surface Area69.7 Ų
Heavy Atom Count26
Formal Charge0
Complexity487
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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