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

C24H21N7O2 — CID 122550104

IUPAC3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCc1nnc(-c2c(N)ncnc2N[C@@H](C)c2cc3ccccc3c(=O)n2-c2ccccc2)o1
InChIInChI=1S/C24H21N7O2/c1-14(28-22-20(21(25)26-13-27-22)23-30-29-15(2)33-23)19-12-16-8-6-7-11-18(16)24(32)31(19)17-9-4-3-5-10-17/h3-14H,1-2H3,(H3,25,26,27,28)/t14-/m0/s1
InChIKeyDDETUDYMFXXGDI-AWEZNQCLSA-N
MW439.48 g/mol
LogP3.89
Rot. Bonds5

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

3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 122550104) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 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]-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]-2-phenylisoquinolin-1-one
PubChem CID122550104
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCc1nnc(-c2c(N)ncnc2N[C@@H](C)c2cc3ccccc3c(=O)n2-c2ccccc2)o1
InChIInChI=1S/C24H21N7O2/c1-14(28-22-20(21(25)26-13-27-22)23-30-29-15(2)33-23)19-12-16-8-6-7-11-18(16)24(32)31(19)17-9-4-3-5-10-17/h3-14H,1-2H3,(H3,25,26,27,28)/t14-/m0/s1
InChIKeyDDETUDYMFXXGDI-AWEZNQCLSA-N
XLogP3.89
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one
CID 175527718
3-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-2-(1H-pyrazol-5-yl)isoquinolin-1-one
CID 175527587
3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one
CID 175527693
2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-3-phenylquinazolin-4-one
CID 139327870
2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-3-cyclopropylquinazolin-4-one
CID 122550111
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(1H-pyrazol-4-yl)quinazolin-4-one
CID 175527759
2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(2-hydroxycyclopropyl)quinazolin-4-one
CID 175391591
3-[(1S)-1-[[6-amino-5-(2-methyltetrazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
CID 139327943
3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
CID 139327956
2-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]propyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one;2-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]propyl]-5-(1-methylpyrazol-4-yl)-3-phenylquinazolin-4-one
CID 160762158
2-[1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-hydroxycyclobutyl)quinazolin-4-one
CID 175391533

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]-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]-2-phenylisoquinolin-1-one (CID 122550104) is 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-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]-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]-2-phenylisoquinolin-1-one is Cc1nnc(-c2c(N)ncnc2N[C@@H](C)c2cc3ccccc3c(=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]-2-phenylisoquinolin-1-one?
The InChIKey is DDETUDYMFXXGDI-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-14(28-22-20(21(25)26-13-27-22)23-30-29-15(2)33-23)19-12-16-8-6-7-11-18(16)24(32)31(19)17-9-4-3-5-10-17/h3-14H,1-2H3,(H3,25,26,27,28)/t14-/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]-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 439.48 g/mol, XLogP of 3.89, 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]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 122550104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).