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

C24H18N8O2S — CID 78044013

IUPAC8-(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
SMILESCc1ncc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4ccon4)c(=O)c23)cn1
InChIInChI=1S/C24H18N8O2S/c1-13(30-22-21-23(28-11-27-22)35-12-29-21)18-8-15-4-3-5-17(16-9-25-14(2)26-10-16)20(15)24(33)32(18)19-6-7-34-31-19/h3-13H,1-2H3,(H,27,28,30)
InChIKeyDCTPLAGDUZAMSY-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.32
Rot. Bonds5

About 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

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 (PubChem CID 78044013) has the molecular formula C24H18N8O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID78044013
Molecular FormulaC24H18N8O2S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC Name8-(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
SMILESCc1ncc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4ccon4)c(=O)c23)cn1
InChIInChI=1S/C24H18N8O2S/c1-13(30-22-21-23(28-11-27-22)35-12-29-21)18-8-15-4-3-5-17(16-9-25-14(2)26-10-16)20(15)24(33)32(18)19-6-7-34-31-19/h3-13H,1-2H3,(H,27,28,30)
InChIKeyDCTPLAGDUZAMSY-UHFFFAOYSA-N
XLogP4.32
TPSA124.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-phenyl-8-pyridin-4-yl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043962
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
8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044005
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
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
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
8-(2-methoxy-1,3-thiazol-5-yl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044017
3-ethyl-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one
CID 123725769
8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043991
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-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235926

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4ccon4)c(=O)c23)cn1.
What is the InChIKey of 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?
The InChIKey is DCTPLAGDUZAMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N8O2S/c1-13(30-22-21-23(28-11-27-22)35-12-29-21)18-8-15-4-3-5-17(16-9-25-14(2)26-10-16)20(15)24(33)32(18)19-6-7-34-31-19/h3-13H,1-2H3,(H,27,28,30).
What are the key properties of 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?
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 has a molecular weight of 482.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78044013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).