8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

C28H22N6O2S — CID 71235853

IUPAC8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4ncnc5scnc45)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C28H22N6O2S/c1-17(33-26-25-27(31-15-30-26)37-16-32-25)22-13-19-7-6-10-21(18-11-12-29-23(14-18)36-2)24(19)28(35)34(22)20-8-4-3-5-9-20/h3-17H,1-2H3,(H,30,31,33)/t17-/m0/s1
InChIKeyLZPVDYBVVDKUQZ-KRWDZBQOSA-N
MW506.59 g/mol
LogP5.63
Rot. Bonds6

About 8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (PubChem CID 71235853) has the molecular formula C28H22N6O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is 8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
PubChem CID71235853
Molecular FormulaC28H22N6O2S
Molecular Weight506.59 g/mol
Exact Mass506.15
IUPAC Name8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4ncnc5scnc45)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C28H22N6O2S/c1-17(33-26-25-27(31-15-30-26)37-16-32-25)22-13-19-7-6-10-21(18-11-12-29-23(14-18)36-2)24(19)28(35)34(22)20-8-4-3-5-9-20/h3-17H,1-2H3,(H,30,31,33)/t17-/m0/s1
InChIKeyLZPVDYBVVDKUQZ-KRWDZBQOSA-N
XLogP5.63
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (CID 71235853) is 8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is COc1cc(-c2cccc3cc([C@H](C)Nc4ncnc5scnc45)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is LZPVDYBVVDKUQZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H22N6O2S/c1-17(33-26-25-27(31-15-30-26)37-16-32-25)22-13-19-7-6-10-21(18-11-12-29-23(14-18)36-2)24(19)28(35)34(22)20-8-4-3-5-9-20/h3-17H,1-2H3,(H,30,31,33)/t17-/m0/s1.
What are the key properties of 8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 506.59 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxy-4-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 71235853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).