5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane

C26H30N8O — CID 178091085

IUPAC5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane
SMILESCC.CCN1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1
InChIInChI=1S/C24H24N8O.C2H6/c1-2-31-8-7-15-9-14(3-4-17(15)12-31)11-32-23-20(22(25)27-13-28-23)21(30-32)16-5-6-19-18(10-16)29-24(26)33-19;1-2/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H2,26,29)(H2,25,27,28);1-2H3
InChIKeyKBFUEZPTMOVSAO-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.25
Rot. Bonds4

About 5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane

5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane (PubChem CID 178091085) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is 5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane.

Molecular Properties

Compound Name5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane
PubChem CID178091085
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane
SMILESCC.CCN1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1
InChIInChI=1S/C24H24N8O.C2H6/c1-2-31-8-7-15-9-14(3-4-17(15)12-31)11-32-23-20(22(25)27-13-28-23)21(30-32)16-5-6-19-18(10-16)29-24(26)33-19;1-2/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H2,26,29)(H2,25,27,28);1-2H3
InChIKeyKBFUEZPTMOVSAO-UHFFFAOYSA-N
XLogP4.25
TPSA124.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane with MolForge

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Related Compounds

5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 142467589
[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone
CID 164793399
1-[4-[4-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 164793385
5-[4-[5-[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]pentan-2-one
CID 166008386
3-[3-(3-amino-3-methylbutoxy)-3-methylbutoxy]propanal;5-[4-amino-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 165406264
5-(4-amino-1-propylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 154677705
CID 153358641
CID 153358641
3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one
CID 58008683
5-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-N-hydroxyfuran-2-carboxamide
CID 164611641
5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 71142660
5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 158004609
5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 171614492

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane?
The IUPAC name of 5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane (CID 178091085) is 5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane.
What is the SMILES notation for 5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane?
The canonical SMILES for 5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane is CC.CCN1CCc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ccc2C1.
What is the InChIKey of 5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane?
The InChIKey is KBFUEZPTMOVSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O.C2H6/c1-2-31-8-7-15-9-14(3-4-17(15)12-31)11-32-23-20(22(25)27-13-28-23)21(30-32)16-5-6-19-18(10-16)29-24(26)33-19;1-2/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H2,26,29)(H2,25,27,28);1-2H3.
What are the key properties of 5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane?
5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane has a molecular weight of 470.58 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;ethane is sourced from PubChem (CID 178091085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).