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1578244-34-4 | Pyrido[3,4-d]pyrimidine-2,8-diamine, N2-[2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N8-[(1S)-1,2,2-trimethylpropyl]-
CAS No: 1578244-34-4 Catalog No: AG001PQB MDL No:
Product Description
Catalog Number:
AG001PQB
Chemical Name:
Pyrido[3,4-d]pyrimidine-2,8-diamine, N2-[2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl]-N8-[(1S)-1,2,2-trimethylpropyl]-
CAS Number:
1578244-34-4
Molecular Formula:
C24H29N7O
Molecular Weight:
431.5334
IUPAC Name:
8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
InChI:
InChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m0/s1
InChI Key:
XTJZKALDRPVFSN-HNNXBMFYSA-N
SMILES:
COc1cc(ccc1Nc1ncc2c(n1)c(ncc2)N[C@H](C(C)(C)C)C)c1cnn(c1)C
Properties
Complexity:
599
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
431.243g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
431.544g/mol
Monoisotopic Mass:
431.243g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
89.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
Literature
| Title | Journal |
|---|---|
| Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach. | Journal of medicinal chemistry 20160428 |
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