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TAS0728

CAT: 0127-BUP09466-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09466-03Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2088323-16-2
Purity
=95%
Smiles
CN(C)C(=O)Cc1ccc(NC(=O)c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)c(C)c1C

Chemical Information

(R)-1-(1-acryloylpiperidin-3-yl)-4-amino-N-(4-(2-(dimethylamino)-2-oxoethyl)-2,3-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CAS Number2088323-16-2
PubChem CID130275856
IUPAC Name4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-2,3-dimethylphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
Molecular FormulaC26H32N8O3
Molecular Weight504.6
XLogP1.7
Topological Polar Surface Area139
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity869
SMILES
CC1=C(C=CC(=C1C)NC(=O)C2=NN(C3=NC=NC(=C23)N)[C@@H]4CCCN(C4)C(=O)C=C)CC(=O)N(C)C
InChI
InChI=1S/C26H32N8O3/c1-6-20(35)33-11-7-8-18(13-33)34-25-22(24(27)28-14-29-25)23(31-34)26(37)30-19-10-9-17(15(2)16(19)3)12-21(36)32(4)5/h6,9-10,14,18H,1,7-8,11-13H2,2-5H3,(H,30,37)(H2,27,28,29)/t18-/m1/s1
InChIKey
JCCIICHPRAAMGK-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of (R)-1-(1-acryloylpiperidin-3-yl)-4-amino-N-(4-(2-(dimethylamino)-2-oxoethyl)-2,3-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CAS: 2088323-16-2
CID: 130275856
Formula: C26H32N8O3
MW: 504.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.6
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass504.25973691
Monoisotopic Mass504.25973691
Topological Polar Surface Area139 Ų
Heavy Atom Count37
Formal Charge0
Complexity869
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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