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BLM-IN-1 5mg

CAT: 0628-A20178-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A20178-5Size:5 mg
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CAS Number
2056014-40-3

Chemical Information

Blm-IN-1
CAS Number2056014-40-3
PubChem CID137649032
IUPAC Name(3E)-6-[3-(diethylamino)propylamino]-7-fluoro-3-[(4-propan-2-ylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
Molecular FormulaC28H35FN4O
Molecular Weight462.6
XLogP5.3
Topological Polar Surface Area47.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity754
SMILES
CCN(CC)CCCNC1=C(C=C2C(=C1)N=C3/C(=C/C4=CC=C(C=C4)C(C)C)/CCN3C2=O)F
InChI
InChI=1S/C28H35FN4O/c1-5-32(6-2)14-7-13-30-26-18-25-23(17-24(26)29)28(34)33-15-12-22(27(33)31-25)16-20-8-10-21(11-9-20)19(3)4/h8-11,16-19,30H,5-7,12-15H2,1-4H3/b22-16+
InChIKey
GZSNGNPLURZQGM-CJLVFECKSA-N
Chemical Structure
2D Structure
2D structure of Blm-IN-1
CAS: 2056014-40-3
CID: 137649032
Formula: C28H35FN4O
MW: 462.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight462.6
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass462.27948991
Monoisotopic Mass462.27948991
Topological Polar Surface Area47.9 Ų
Heavy Atom Count34
Formal Charge0
Complexity754
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes