1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide

C22H28N8O — CID 56804417

IUPAC1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide
SMILESCCC(CC)NC(=O)c1nnn(-c2cccc3c2CCN(c2nccc(N)n2)C3)c1C
InChIInChI=1S/C22H28N8O/c1-4-16(5-2)25-21(31)20-14(3)30(28-27-20)18-8-6-7-15-13-29(12-10-17(15)18)22-24-11-9-19(23)26-22/h6-9,11,16H,4-5,10,12-13H2,1-3H3,(H,25,31)(H2,23,24,26)
InChIKeyADRXWVYRBVVMHJ-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.43
Rot. Bonds6

About 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide

1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide (PubChem CID 56804417) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide
PubChem CID56804417
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide
SMILESCCC(CC)NC(=O)c1nnn(-c2cccc3c2CCN(c2nccc(N)n2)C3)c1C
InChIInChI=1S/C22H28N8O/c1-4-16(5-2)25-21(31)20-14(3)30(28-27-20)18-8-6-7-15-13-29(12-10-17(15)18)22-24-11-9-19(23)26-22/h6-9,11,16H,4-5,10,12-13H2,1-3H3,(H,25,31)(H2,23,24,26)
InChIKeyADRXWVYRBVVMHJ-UHFFFAOYSA-N
XLogP2.43
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-benzyl-5-methyltriazole-4-carboxamide
CID 56804396
1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide
CID 56804430
N-[(2R)-butan-2-yl]-1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyltriazole-4-carboxamide
CID 95299800
N-[(2R)-butan-2-yl]-5-methyl-1-[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]triazole-4-carboxamide
CID 95618110
1-[2-(5-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-[(2S)-3-methylbutan-2-yl]triazole-4-carboxamide
CID 95617702
1-[2-(3-cyano-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-(2-methylpentan-2-yl)triazole-4-carboxamide
CID 56803924
N-cyclohexyl-5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 154748287
5-methyl-1-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxylic acid;hydrochloride
CID 54593676
N-[(1-ethylsulfanylcyclopropyl)methyl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 136554099
1-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 95303432
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-5-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)triazole-4-carboxamide
CID 154740408
N-(1-aminohexan-2-yl)-5-methyl-1-quinolin-8-yltriazole-4-carboxamide;dihydrochloride
CID 119666236

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide?
The IUPAC name of 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide (CID 56804417) is 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide is CCC(CC)NC(=O)c1nnn(-c2cccc3c2CCN(c2nccc(N)n2)C3)c1C.
What is the InChIKey of 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide?
The InChIKey is ADRXWVYRBVVMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O/c1-4-16(5-2)25-21(31)20-14(3)30(28-27-20)18-8-6-7-15-13-29(12-10-17(15)18)22-24-11-9-19(23)26-22/h6-9,11,16H,4-5,10,12-13H2,1-3H3,(H,25,31)(H2,23,24,26).
What are the key properties of 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide?
1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-N-pentan-3-yltriazole-4-carboxamide is sourced from PubChem (CID 56804417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).