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OICR-9429 1mg

CAT: 0628-A16641-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A16641-1Size:1 mg
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CAS Number
1801787-56-3

Chemical Information

Oicr-9429

antineoplastic; structure in first source

CAS Number1801787-56-3
PubChem CID91623360
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
Molecular FormulaC29H32F3N5O3
Molecular Weight555.6
XLogP2.2
Topological Polar Surface Area77.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity972
SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)C3=CC=CC(=C3)CN4CCOCC4)NC(=O)C5=CNC(=O)C=C5C(F)(F)F
InChI
InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
InChIKey
DJOVLOYCGXNVPI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Oicr-9429
CAS: 1801787-56-3
CID: 91623360
Formula: C29H32F3N5O3
MW: 555.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.6
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass555.24572439
Monoisotopic Mass555.24572439
Topological Polar Surface Area77.2 Ų
Heavy Atom Count40
Formal Charge0
Complexity972
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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MBS131508OICR-9429 (OICR9429; OICR 9429)
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