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PKI-402

CAT: 0127-BUP10661-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10661-02Size:10 mg
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CAS Number
1173204-81-3
Purity
=98%
Smiles
CCn1nnc2c(nc(nc12)-c1ccc(NC(=O)Nc2ccc(cc2)C(=O)N2CCN(C)CC2)cc1)N1CCOCC1

Chemical Information

Pki-402

also inhibits mammalian target of rapamycin; structure in first source

CAS Number1173204-81-3
PubChem CID44187953
IUPAC Name1-[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
Molecular FormulaC29H34N10O3
Molecular Weight570.6
XLogP1.6
Topological Polar Surface Area134
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count42
Formal Charge0
Complexity898
SMILES
CCN1C2=C(C(=NC(=N2)C3=CC=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(=O)N5CCN(CC5)C)N6CCOCC6)N=N1
InChI
InChI=1S/C29H34N10O3/c1-3-39-27-24(34-35-39)26(37-16-18-42-19-17-37)32-25(33-27)20-4-8-22(9-5-20)30-29(41)31-23-10-6-21(7-11-23)28(40)38-14-12-36(2)13-15-38/h4-11H,3,12-19H2,1-2H3,(H2,30,31,41)
InChIKey
ZAXFYGBKZSQBIV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pki-402
CAS: 1173204-81-3
CID: 44187953
Formula: C29H34N10O3
MW: 570.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight570.6
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass570.28153498
Monoisotopic Mass570.28153498
Topological Polar Surface Area134 Ų
Heavy Atom Count42
Formal Charge0
Complexity898
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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462734-01PKI 402

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