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157014-50-1 | 5H-PYRIMIDO[4,5-B]INDOLE, 9-(1,1-DIMETHYLETHYL)-6,7,8,9-TETRAHYDRO-2,4-DI-1-PYRROLIDINYL-
CAS No: 157014-50-1 Catalog No: AG001P58 MDL No:
Product Description
Catalog Number:
AG001P58
Chemical Name:
5H-PYRIMIDO[4,5-B]INDOLE, 9-(1,1-DIMETHYLETHYL)-6,7,8,9-TETRAHYDRO-2,4-DI-1-PYRROLIDINYL-
CAS Number:
157014-50-1
Molecular Formula:
C22H33N5
Molecular Weight:
367.5309
IUPAC Name:
9-tert-butyl-2,4-dipyrrolidin-1-yl-5,6,7,8-tetrahydropyrimido[4,5-b]indole
InChI:
InChI=1S/C22H33N5/c1-22(2,3)27-17-11-5-4-10-16(17)18-19(25-12-6-7-13-25)23-21(24-20(18)27)26-14-8-9-15-26/h4-15H2,1-3H3
InChI Key:
AABHDKKHKFNNGK-UHFFFAOYSA-N
SMILES:
CC(n1c2nc(nc(c2c2c1CCCC2)N1CCCC1)N1CCCC1)(C)C
Properties
Complexity:
519
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
367.274g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
367.541g/mol
Monoisotopic Mass:
367.274g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
37.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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