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Home > Indoles and Oxindole > 1233339-22-4
1233339-22-4 | 1H-Indole, 4-[4-[(3R)-3-methyl-4-morpholinyl]-6-[1-(methylsulfonyl)cyclopropyl]-2-pyrimidinyl]-
CAS No: 1233339-22-4 Catalog No: AG000KDB MDL No:MFCD25976730
Product Description
Catalog Number:
AG000KDB
Chemical Name:
1H-Indole, 4-[4-[(3R)-3-methyl-4-morpholinyl]-6-[1-(methylsulfonyl)cyclopropyl]-2-pyrimidinyl]-
CAS Number:
1233339-22-4
Molecular Formula:
C21H24N4O3S
Molecular Weight:
412.5053
MDL Number:
MFCD25976730
IUPAC Name:
(3R)-4-[2-(1H-indol-4-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
InChI:
InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3/t14-/m1/s1
InChI Key:
SCGCBAAYLFTIJU-CQSZACIVSA-N
SMILES:
C[C@@H]1COCCN1c1cc(nc(n1)c1cccc2c1cc[nH]2)C1(CC1)S(=O)(=O)C
Properties
Complexity:
707
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
412.157g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
412.508g/mol
Monoisotopic Mass:
412.157g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Discovery of 4-{4-[(3R)-3-Methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole (AZ20): a potent and selective inhibitor of ATR protein kinase with monotherapy in vivo antitumor activity. | Journal of medicinal chemistry 20130314 |
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