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A 55453

CAT: 0013-GTR19198433-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198433-02Size:50 mg
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Description
A 55453
CAS Number
89687-06-9
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
NC=1C2=C (N=C (N1) N3CCN (C (CCCCC4=CC=C (N) C=C4) =O) CC3) C=C (OC) C (OC) =C2
Molecular Formula
C25H32N6O3
Molecular Weight
464.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

A 55453

RN given refers to parent cpd; structure given in first source

CAS Number89687-06-9
PubChem CID146068
IUPAC Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-(4-aminophenyl)pentan-1-one
Molecular FormulaC25H32N6O3
Molecular Weight464.6
XLogP3.1
Topological Polar Surface Area120
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity638
SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CCCCC4=CC=C(C=C4)N)N)OC
InChI
InChI=1S/C25H32N6O3/c1-33-21-15-19-20(16-22(21)34-2)28-25(29-24(19)27)31-13-11-30(12-14-31)23(32)6-4-3-5-17-7-9-18(26)10-8-17/h7-10,15-16H,3-6,11-14,26H2,1-2H3,(H2,27,28,29)
InChIKey
ASWMBQMBNVJRQF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A 55453
CAS: 89687-06-9
CID: 146068
Formula: C25H32N6O3
MW: 464.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.6
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass464.25358890
Monoisotopic Mass464.25358890
Topological Polar Surface Area120 Ų
Heavy Atom Count34
Formal Charge0
Complexity638
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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