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

C25H19N7O2S — CID 71241488

IUPAC8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1
InChIInChI=1S/C25H19N7O2S/c1-14(30-24-23-20(6-8-26-24)35-13-29-23)19-10-16-4-3-5-18(17-11-27-15(2)28-12-17)22(16)25(33)32(19)21-7-9-34-31-21/h3-14H,1-2H3,(H,26,30)/t14-/m0/s1
InChIKeyBLYYNUBCPQLXGU-AWEZNQCLSA-N
MW481.54 g/mol
LogP4.92
Rot. Bonds5

About 8-(2-methylpyrimidin-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-methylpyrimidin-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 71241488) has the molecular formula C25H19N7O2S and a molecular weight of 481.54 g/mol. Its IUPAC name is 8-(2-methylpyrimidin-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-methylpyrimidin-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 CID71241488
Molecular FormulaC25H19N7O2S
Molecular Weight481.54 g/mol
Exact Mass481.13
IUPAC Name8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1
InChIInChI=1S/C25H19N7O2S/c1-14(30-24-23-20(6-8-26-24)35-13-29-23)19-10-16-4-3-5-18(17-11-27-15(2)28-12-17)22(16)25(33)32(19)21-7-9-34-31-21/h3-14H,1-2H3,(H,26,30)/t14-/m0/s1
InChIKeyBLYYNUBCPQLXGU-AWEZNQCLSA-N
XLogP4.92
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-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 71241488) is 8-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-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 Cc1ncc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccon4)c(=O)c23)cn1.
What is the InChIKey of 8-(2-methylpyrimidin-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 BLYYNUBCPQLXGU-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H19N7O2S/c1-14(30-24-23-20(6-8-26-24)35-13-29-23)19-10-16-4-3-5-18(17-11-27-15(2)28-12-17)22(16)25(33)32(19)21-7-9-34-31-21/h3-14H,1-2H3,(H,26,30)/t14-/m0/s1.
What are the key properties of 8-(2-methylpyrimidin-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-methylpyrimidin-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 481.54 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpyrimidin-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 71241488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).