8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

C25H19N7O3S — CID 71241495

IUPAC8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1
InChIInChI=1S/C25H19N7O3S/c1-14(30-23-22-19(6-8-26-23)36-13-29-22)18-10-15-4-3-5-17(16-11-27-25(34-2)28-12-16)21(15)24(33)32(18)20-7-9-35-31-20/h3-14H,1-2H3,(H,26,30)/t14-/m0/s1
InChIKeyJIUDLTRXLYXDPX-AWEZNQCLSA-N
MW497.54 g/mol
LogP4.62
Rot. Bonds6

About 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 71241495) has the molecular formula C25H19N7O3S and a molecular weight of 497.54 g/mol. Its IUPAC name is 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID71241495
Molecular FormulaC25H19N7O3S
Molecular Weight497.54 g/mol
Exact Mass497.13
IUPAC Name8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1
InChIInChI=1S/C25H19N7O3S/c1-14(30-23-22-19(6-8-26-23)36-13-29-22)18-10-15-4-3-5-17(16-11-27-25(34-2)28-12-16)21(15)24(33)32(18)20-7-9-35-31-20/h3-14H,1-2H3,(H,26,30)/t14-/m0/s1
InChIKeyJIUDLTRXLYXDPX-AWEZNQCLSA-N
XLogP4.62
TPSA120.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (CID 71241495) is 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-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-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is COc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)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-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is JIUDLTRXLYXDPX-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H19N7O3S/c1-14(30-23-22-19(6-8-26-23)36-13-29-22)18-10-15-4-3-5-17(16-11-27-25(34-2)28-12-16)21(15)24(33)32(18)20-7-9-35-31-20/h3-14H,1-2H3,(H,26,30)/t14-/m0/s1.
What are the key properties of 8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 497.54 g/mol, XLogP of 4.62, 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-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 71241495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).