8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one

C25H20N8O3 — CID 144514894

IUPAC8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5c4N=CC5)n(-c4ccon4)c(=O)c23)cn1
InChIInChI=1S/C25H20N8O3/c1-14(31-23-22-18(6-8-26-22)29-13-30-23)19-10-15-4-3-5-17(16-11-27-25(35-2)28-12-16)21(15)24(34)33(19)20-7-9-36-32-20/h3-5,7-14H,6H2,1-2H3,(H,29,30,31)/t14-/m0/s1
InChIKeyIDAJMFGUPGETEX-AWEZNQCLSA-N
MW480.49 g/mol
LogP3.67
Rot. Bonds6

About 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one

8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 144514894) has the molecular formula C25H20N8O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID144514894
Molecular FormulaC25H20N8O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5c4N=CC5)n(-c4ccon4)c(=O)c23)cn1
InChIInChI=1S/C25H20N8O3/c1-14(31-23-22-18(6-8-26-22)29-13-30-23)19-10-15-4-3-5-17(16-11-27-25(35-2)28-12-16)21(15)24(34)33(19)20-7-9-36-32-20/h3-5,7-14H,6H2,1-2H3,(H,29,30,31)/t14-/m0/s1
InChIKeyIDAJMFGUPGETEX-AWEZNQCLSA-N
XLogP3.67
TPSA133.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one with MolForge

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Related Compounds

3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one
CID 123905215
2-amino-4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276115
8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044013
3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 123260550
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one
CID 123180340
4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide
CID 71274289
8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044005
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)isoquinolin-1-one
CID 161449961
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one
CID 71232823
2-phenyl-8-pyridin-4-yl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043962
8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241477
8-(5-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235801

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (CID 144514894) is 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is COc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5c4N=CC5)n(-c4ccon4)c(=O)c23)cn1.
What is the InChIKey of 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is IDAJMFGUPGETEX-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20N8O3/c1-14(31-23-22-18(6-8-26-22)29-13-30-23)19-10-15-4-3-5-17(16-11-27-25(35-2)28-12-16)21(15)24(34)33(19)20-7-9-36-32-20/h3-5,7-14H,6H2,1-2H3,(H,29,30,31)/t14-/m0/s1.
What are the key properties of 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 480.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 144514894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).