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CCT251455

CAT: 0127-OR1103292-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1103292-01Size:1 mg
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CAS Number
1400284-80-1
MDL Number
MFCD28399124
Purity
99%
Smiles
O=C (N1C (C2=CN (C) N=C2) =CC3=C1C=C (NC4=CC=C (C5=CN=CN5C) C=C4Cl) N=C3) OC (C) (C) C

Chemical Information

Cct251455
CAS Number1400284-80-1
PubChem CID66547425
IUPAC Nametert-butyl 6-[2-chloro-4-(3-methylimidazol-4-yl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
Molecular FormulaC26H26ClN7O2
Molecular Weight504.0
XLogP4.4
Topological Polar Surface Area91.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity782
SMILES
CC(C)(C)OC(=O)N1C(=CC2=CN=C(C=C21)NC3=C(C=C(C=C3)C4=CN=CN4C)Cl)C5=CN(N=C5)C
InChI
InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
InChIKey
BXKNUXDLZJPPBO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cct251455
CAS: 1400284-80-1
CID: 66547425
Formula: C26H26ClN7O2
MW: 504.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.0
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass503.1836508
Monoisotopic Mass503.1836508
Topological Polar Surface Area91.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity782
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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A21728-100CCT251455 100mg
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A21728-10CCT251455 10mg
A21728-5CCT251455 5mg

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