8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine

C22H27N5O2S — CID 175864787

IUPAC8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine
SMILESCCS(=O)(=O)CC1CN(c2ccc(C(C)C)c3cc(Nc4ccncn4)ncc23)C1
InChIInChI=1S/C22H27N5O2S/c1-4-30(28,29)13-16-11-27(12-16)20-6-5-17(15(2)3)18-9-22(24-10-19(18)20)26-21-7-8-23-14-25-21/h5-10,14-16H,4,11-13H2,1-3H3,(H,23,24,25,26)
InChIKeyRVFDAGRWYJFWGU-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.76
Rot. Bonds7

About 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine

8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine (PubChem CID 175864787) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine.

Molecular Properties

Compound Name8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine
PubChem CID175864787
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine
SMILESCCS(=O)(=O)CC1CN(c2ccc(C(C)C)c3cc(Nc4ccncn4)ncc23)C1
InChIInChI=1S/C22H27N5O2S/c1-4-30(28,29)13-16-11-27(12-16)20-6-5-17(15(2)3)18-9-22(24-10-19(18)20)26-21-7-8-23-14-25-21/h5-10,14-16H,4,11-13H2,1-3H3,(H,23,24,25,26)
InChIKeyRVFDAGRWYJFWGU-UHFFFAOYSA-N
XLogP3.76
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol
CID 156550597
N-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
CID 167275248
8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-N-[3-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-1,2,4-triazin-5-yl]-5-propan-2-ylisoquinolin-3-amine
CID 156549896
(4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156550640
(3R,4S)-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156549864
(1S,4S,5S)-2-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-2-azabicyclo[2.2.1]heptan-5-ol
CID 156549899
1-[[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile
CID 174252071
8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-yl-2,7-naphthyridin-3-amine
CID 175845741
(1S)-1-[(3S)-3-fluoro-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethanol
CID 156550683
(3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
CID 156549911
2-[4-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]pyrazol-1-yl]acetonitrile
CID 170049160
N-[2-(1-amino-3-methylimino-1-nitroprop-1-en-2-yl)pyrimidin-4-yl]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
CID 174252332

Frequently Asked Questions

What is the IUPAC name of 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine?
The IUPAC name of 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine (CID 175864787) is 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine.
What is the SMILES notation for 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine?
The canonical SMILES for 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine is CCS(=O)(=O)CC1CN(c2ccc(C(C)C)c3cc(Nc4ccncn4)ncc23)C1.
What is the InChIKey of 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine?
The InChIKey is RVFDAGRWYJFWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-4-30(28,29)13-16-11-27(12-16)20-6-5-17(15(2)3)18-9-22(24-10-19(18)20)26-21-7-8-23-14-25-21/h5-10,14-16H,4,11-13H2,1-3H3,(H,23,24,25,26).
What are the key properties of 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine?
8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine has a molecular weight of 425.56 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-N-pyrimidin-4-ylisoquinolin-3-amine is sourced from PubChem (CID 175864787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).