3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile

C26H31N7O2 — CID 165154473

IUPAC3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile
SMILESCc1cc(-c2cnc(N)c(Oc3cnn(C(CC#N)C4CCOCC4)c3)n2)cc2c1CCN(C)C2
InChIInChI=1S/C26H31N7O2/c1-17-11-19(12-20-15-32(2)8-4-22(17)20)23-14-29-25(28)26(31-23)35-21-13-30-33(16-21)24(3-7-27)18-5-9-34-10-6-18/h11-14,16,18,24H,3-6,8-10,15H2,1-2H3,(H2,28,29)
InChIKeyIWHRKWVGQKTFLA-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.89
Rot. Bonds6

About 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile

3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile (PubChem CID 165154473) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile.

Molecular Properties

Compound Name3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile
PubChem CID165154473
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile
SMILESCc1cc(-c2cnc(N)c(Oc3cnn(C(CC#N)C4CCOCC4)c3)n2)cc2c1CCN(C)C2
InChIInChI=1S/C26H31N7O2/c1-17-11-19(12-20-15-32(2)8-4-22(17)20)23-14-29-25(28)26(31-23)35-21-13-30-33(16-21)24(3-7-27)18-5-9-34-10-6-18/h11-14,16,18,24H,3-6,8-10,15H2,1-2H3,(H2,28,29)
InChIKeyIWHRKWVGQKTFLA-UHFFFAOYSA-N
XLogP3.89
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile with MolForge

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Related Compounds

[4-[5-(Piperidin-4-ylmethoxy)-3-pyrazol-1-ylpyrazin-2-yl]phenyl]methanamine
CID 164623889
US20240317714, Example A48
CID 166982907
US20240317714, Example A51
CID 166983008
5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]oxypyrazin-2-amine
CID 156101404
5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-(4-fluorophenyl)azetidin-3-yl]pyrazol-4-yl]oxypyrazin-2-amine
CID 156101527
5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazol-4-yl]oxypyrazin-2-amine
CID 156101547
5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]oxypyrazin-2-amine
CID 156101554
5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[(4-fluorooxan-4-yl)methyl]pyrazol-4-yl]oxypyrazin-2-amine
CID 156101831
3-[4-(3,3-difluorocyclopentyl)oxypyrazol-1-yl]-5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-amine
CID 165154416
5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[(1-fluorocyclohexyl)methyl]pyrazol-4-yl]oxypyrazin-2-amine
CID 165154540
5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]pyrazol-4-yl]oxypyrazin-2-amine
CID 165154568
1-[[4-[5-Amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-2,6-dimethylphenyl]methyl]-3-(1,2,2-trifluoroethyl)urea
CID 175428415

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile?
The IUPAC name of 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile (CID 165154473) is 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile.
What is the SMILES notation for 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile?
The canonical SMILES for 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile is Cc1cc(-c2cnc(N)c(Oc3cnn(C(CC#N)C4CCOCC4)c3)n2)cc2c1CCN(C)C2.
What is the InChIKey of 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile?
The InChIKey is IWHRKWVGQKTFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-17-11-19(12-20-15-32(2)8-4-22(17)20)23-14-29-25(28)26(31-23)35-21-13-30-33(16-21)24(3-7-27)18-5-9-34-10-6-18/h11-14,16,18,24H,3-6,8-10,15H2,1-2H3,(H2,28,29).
What are the key properties of 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile?
3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile has a molecular weight of 473.58 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxypyrazol-1-yl]-3-(oxan-4-yl)propanenitrile is sourced from PubChem (CID 165154473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).