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1138474-61-9 | Benzo[b]thiophene-5-carbonitrile, 2-[5-Methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]aMino]-4-pyriMidinyl]-
CAS No: 1138474-61-9 Catalog No: AG0009VY MDL No:
Product Description
Catalog Number:
AG0009VY
Chemical Name:
Benzo[b]thiophene-5-carbonitrile, 2-[5-Methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]aMino]-4-pyriMidinyl]-
CAS Number:
1138474-61-9
Molecular Formula:
C26H25N5OS
Molecular Weight:
455.5746
IUPAC Name:
2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1-benzothiophene-5-carbonitrile
InChI:
InChI=1S/C26H25N5OS/c1-18-17-28-26(30-25(18)24-15-20-14-19(16-27)4-9-23(20)33-24)29-21-5-7-22(8-6-21)32-13-12-31-10-2-3-11-31/h4-9,14-15,17H,2-3,10-13H2,1H3,(H,28,29,30)
InChI Key:
NPGZGZLGHDFUJI-UHFFFAOYSA-N
SMILES:
N#Cc1ccc2c(c1)cc(s2)c1nc(ncc1C)Nc1ccc(cc1)OCCN1CCCC1
Properties
Complexity:
671
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
455.178g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
455.58g/mol
Monoisotopic Mass:
455.178g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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