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BPR1K871

CAT: 0926-TXD76735-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-TXD76735-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2443767-35-7
MDL Number
MFCD30532626
Smiles
CN (C) CCCOC1=CC2=C (C=C1) C (=NC=N2) NCCC3=CN=C (S3) NC (=O) NC4=CC (=CC=C4) Cl
Molecular Formula
C25H28ClN7O2S
Molecular Weight
526.1 g/mol
Controlled
No

Chemical Information

Bpr-1K871
CAS Number2443767-35-7
PubChem CID126970666
IUPAC Name1-(3-chlorophenyl)-3-[5-[2-[[7-[3-(dimethylamino)propoxy]quinazolin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
Molecular FormulaC25H28ClN7O2S
Molecular Weight526.1
XLogP4.8
Topological Polar Surface Area133
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count36
Formal Charge0
Complexity678
SMILES
CN(C)CCCOC1=CC2=C(C=C1)C(=NC=N2)NCCC3=CN=C(S3)NC(=O)NC4=CC(=CC=C4)Cl
InChI
InChI=1S/C25H28ClN7O2S/c1-33(2)11-4-12-35-19-7-8-21-22(14-19)29-16-30-23(21)27-10-9-20-15-28-25(36-20)32-24(34)31-18-6-3-5-17(26)13-18/h3,5-8,13-16H,4,9-12H2,1-2H3,(H,27,29,30)(H2,28,31,32,34)
InChIKey
MMVLETOTGHDVPQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bpr-1K871
CAS: 2443767-35-7
CID: 126970666
Formula: C25H28ClN7O2S
MW: 526.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.1
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass525.1713720
Monoisotopic Mass525.1713720
Topological Polar Surface Area133 Ų
Heavy Atom Count36
Formal Charge0
Complexity678
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

Alternative Products

CatalogName
T10592-01BPR1K871

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