3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

C24H20ClN7O2 — CID 91666629

IUPAC3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESCc1nnc(-c2c(N)ncnc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)o1
InChIInChI=1S/C24H20ClN7O2/c1-13(29-22-20(21(26)27-12-28-22)23-31-30-14(2)34-23)18-11-15-7-6-10-17(25)19(15)24(33)32(18)16-8-4-3-5-9-16/h3-13H,1-2H3,(H3,26,27,28,29)/t13-/m0/s1
InChIKeyHJAUKGHNPOFPSW-ZDUSSCGKSA-N
MW473.92 g/mol
LogP4.55
Rot. Bonds5

About 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 91666629) has the molecular formula C24H20ClN7O2 and a molecular weight of 473.92 g/mol. Its IUPAC name is 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
PubChem CID91666629
Molecular FormulaC24H20ClN7O2
Molecular Weight473.92 g/mol
Exact Mass473.14
IUPAC Name3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESCc1nnc(-c2c(N)ncnc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)o1
InChIInChI=1S/C24H20ClN7O2/c1-13(29-22-20(21(26)27-12-28-22)23-31-30-14(2)34-23)18-11-15-7-6-10-17(25)19(15)24(33)32(18)16-8-4-3-5-9-16/h3-13H,1-2H3,(H3,26,27,28,29)/t13-/m0/s1
InChIKeyHJAUKGHNPOFPSW-ZDUSSCGKSA-N
XLogP4.55
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

CID 89841854
CID 89841854
CID 89841941
CID 89841941
CID 89842220
CID 89842220
CID 117965586
CID 117965586
CID 134427646
CID 134427646
CID 117965598
CID 117965598
CID 117965773
CID 117965773
CID 117965782
CID 117965782
CID 117966154
CID 117966154
CID 118002727
CID 118002727
CID 117966148
CID 117966148
CID 89842249
CID 89842249

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (CID 91666629) is 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is Cc1nnc(-c2c(N)ncnc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)o1.
What is the InChIKey of 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The InChIKey is HJAUKGHNPOFPSW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H20ClN7O2/c1-13(29-22-20(21(26)27-12-28-22)23-31-30-14(2)34-23)18-11-15-7-6-10-17(25)19(15)24(33)32(18)16-8-4-3-5-9-16/h3-13H,1-2H3,(H3,26,27,28,29)/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 473.92 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 91666629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).