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IC-87114

CAT: 0127-BUP13119-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13119-05Size:100 mg
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CAS Number
371242-69-2
Synonyms
IC 87114
Purity
=95%
Smiles
Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc23)nc2cccc(C)c2c1=O

Chemical Information

IC 87114

IC-87114 is a member of the class of quinazolines that is quinazolin-4(3H)-one carrying (6-amino-9H-purin-9-yl)methyl, 2-methylphenyl and methyl substituents at positions 2, 3 and 5 respectively. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of 6-aminopurines, a member of quinazolines and a biaryl.

CAS Number371242-69-2
PubChem CID9908783
IUPAC Name2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
Molecular FormulaC22H19N7O
Molecular Weight397.4
XLogP2.8
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity684
SMILES
CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C=NC5=C(N=CN=C54)N
InChI
InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
InChIKey
GNWHRHGTIBRNSM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of IC 87114
CAS: 371242-69-2
CID: 9908783
Formula: C22H19N7O
MW: 397.4
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight397.4
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass397.16510826
Monoisotopic Mass397.16510826
Topological Polar Surface Area102 Ų
Heavy Atom Count30
Formal Charge0
Complexity684
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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