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PF-3758309 hydrochloride

CAT: 0127-BUP09237-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09237-01Size:2 mg
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CAS Number
1279034-84-2
Synonyms
PF-03758309 hydrochloride
Purity
=98%
Smiles
Cl.CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c1ccccc1

Chemical Information

PF-03758309 hydrochloride salt
CAS Number1279034-84-2
PubChem CID76972060
IUPAC NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;hydrochloride
Molecular FormulaC25H31ClN8OS
Molecular Weight527.1
Topological Polar Surface Area130
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity747
SMILES
CC1=NC2=C(C(=N1)NC3=NNC4=C3CN(C4(C)C)C(=O)N[C@H](CN(C)C)C5=CC=CC=C5)SC=C2.Cl
InChI
InChI=1S/C25H30N8OS.ClH/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16;/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31);1H/t19-;/m1./s1
InChIKey
DZSGSCZKFHGJNK-FSRHSHDFSA-N
Chemical Structure
2D Structure
2D structure of PF-03758309 hydrochloride salt
CAS: 1279034-84-2
CID: 76972060
Formula: C25H31ClN8OS
MW: 527.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass526.2030065
Monoisotopic Mass526.2030065
Topological Polar Surface Area130 Ų
Heavy Atom Count36
Formal Charge0
Complexity747
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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