8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one

C32H28N6O2S — CID 71274301

IUPAC8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4cnc(C)s4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C32H28N6O2S/c1-19(36-31-26(17-34-20(2)37-31)28-18-35-21(3)41-28)27-15-23-9-8-12-25(22-13-14-33-29(16-22)40-4)30(23)32(39)38(27)24-10-6-5-7-11-24/h5-19H,1-4H3,(H,34,36,37)/t19-/m0/s1
InChIKeyQHMTXISPDUOELA-IBGZPJMESA-N
MW560.68 g/mol
LogP6.76
Rot. Bonds7

About 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one

8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 71274301) has the molecular formula C32H28N6O2S and a molecular weight of 560.68 g/mol. Its IUPAC name is 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID71274301
Molecular FormulaC32H28N6O2S
Molecular Weight560.68 g/mol
Exact Mass560.20
IUPAC Name8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4cnc(C)s4)n(-c4ccccc4)c(=O)c23)ccn1
InChIInChI=1S/C32H28N6O2S/c1-19(36-31-26(17-34-20(2)37-31)28-18-35-21(3)41-28)27-15-23-9-8-12-25(22-13-14-33-29(16-22)40-4)30(23)32(39)38(27)24-10-6-5-7-11-24/h5-19H,1-4H3,(H,34,36,37)/t19-/m0/s1
InChIKeyQHMTXISPDUOELA-IBGZPJMESA-N
XLogP6.76
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one (CID 71274301) is 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one is COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4cnc(C)s4)n(-c4ccccc4)c(=O)c23)ccn1.
What is the InChIKey of 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is QHMTXISPDUOELA-IBGZPJMESA-N. The full InChI is InChI=1S/C32H28N6O2S/c1-19(36-31-26(17-34-20(2)37-31)28-18-35-21(3)41-28)27-15-23-9-8-12-25(22-13-14-33-29(16-22)40-4)30(23)32(39)38(27)24-10-6-5-7-11-24/h5-19H,1-4H3,(H,34,36,37)/t19-/m0/s1.
What are the key properties of 8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 560.68 g/mol, XLogP of 6.76, 7 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)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71274301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).