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URMC 099

CAT: 0926-FU170951-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FU170951-01Size:5 mg
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CAS Number
1229582-33-5
Synonyms
3- (1H-Indol-5-yl) -5- (4- ((4-methylpiperazin-1-yl) methyl) phenyl) -1H-pyrrolo[2,3-b]pyridine
MDL Number
MFCD28168077
Smiles
CN1CCN (CC1) CC2=CC=C (C=C2) C3=CC4=C (NC=C4C5=CC6=C (C=C5) NC=C6) N=C3
Molecular Formula
C27H27N5
Molecular Weight
421.54 g/mol
Controlled
No

Chemical Information

Urmc-099

inhibits mixed lineage kinase 3

CAS Number1229582-33-5
PubChem CID54764565
IUPAC Name3-(1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
Molecular FormulaC27H27N5
Molecular Weight421.5
XLogP4.3
Topological Polar Surface Area51
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity611
SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(NC=C4C5=CC6=C(C=C5)NC=C6)N=C3
InChI
InChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30)
InChIKey
QKKIWEILHCXECO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Urmc-099
CAS: 1229582-33-5
CID: 54764565
Formula: C27H27N5
MW: 421.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass421.22664588
Monoisotopic Mass421.22664588
Topological Polar Surface Area51 Ų
Heavy Atom Count32
Formal Charge0
Complexity611
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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