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1138474-57-3 | 2-PyriMidinaMine, 4-[5-(3,5-diMethyl-4-isoxazolyl)benzo[b]thien-2-yl]-5-Methyl-N-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-
CAS No: 1138474-57-3 Catalog No: AG0009VZ MDL No:
Product Description
Catalog Number:
AG0009VZ
Chemical Name:
2-PyriMidinaMine, 4-[5-(3,5-diMethyl-4-isoxazolyl)benzo[b]thien-2-yl]-5-Methyl-N-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]-
CAS Number:
1138474-57-3
Molecular Formula:
C30H31N5O2S
Molecular Weight:
525.6644
IUPAC Name:
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-benzothiophen-2-yl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
InChI:
InChI=1S/C30H31N5O2S/c1-19-18-31-30(32-24-7-9-25(10-8-24)36-15-14-35-12-4-5-13-35)33-29(19)27-17-23-16-22(6-11-26(23)38-27)28-20(2)34-37-21(28)3/h6-11,16-18H,4-5,12-15H2,1-3H3,(H,31,32,33)
InChI Key:
DHAFQBSKPQXBCD-UHFFFAOYSA-N
SMILES:
Cc1cnc(nc1c1sc2c(c1)cc(cc2)c1c(C)noc1C)Nc1ccc(cc1)OCCN1CCCC1
Properties
Complexity:
748
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
525.22g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
525.671g/mol
Monoisotopic Mass:
525.22g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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