1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide

C23H24N8O2 — CID 56804430

IUPAC1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccco2)nnn1-c1cccc2c1CCN(c1nccc(N)n1)C2
InChIInChI=1S/C23H24N8O2/c1-15-21(22(32)29(2)14-17-6-4-12-33-17)27-28-31(15)19-7-3-5-16-13-30(11-9-18(16)19)23-25-10-8-20(24)26-23/h3-8,10,12H,9,11,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyHDYPKKYJXSMXHQ-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.38
Rot. Bonds5

About 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide

1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide (PubChem CID 56804430) has the molecular formula C23H24N8O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide
PubChem CID56804430
Molecular FormulaC23H24N8O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccco2)nnn1-c1cccc2c1CCN(c1nccc(N)n1)C2
InChIInChI=1S/C23H24N8O2/c1-15-21(22(32)29(2)14-17-6-4-12-33-17)27-28-31(15)19-7-3-5-16-13-30(11-9-18(16)19)23-25-10-8-20(24)26-23/h3-8,10,12H,9,11,13-14H2,1-2H3,(H2,24,25,26)
InChIKeyHDYPKKYJXSMXHQ-UHFFFAOYSA-N
XLogP2.38
TPSA119.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide?
The IUPAC name of 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide (CID 56804430) is 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide is Cc1c(C(=O)N(C)Cc2ccco2)nnn1-c1cccc2c1CCN(c1nccc(N)n1)C2.
What is the InChIKey of 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide?
The InChIKey is HDYPKKYJXSMXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2/c1-15-21(22(32)29(2)14-17-6-4-12-33-17)27-28-31(15)19-7-3-5-16-13-30(11-9-18(16)19)23-25-10-8-20(24)26-23/h3-8,10,12H,9,11,13-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide?
1-[2-(4-aminopyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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]-N-(furan-2-ylmethyl)-N,5-dimethyltriazole-4-carboxamide is sourced from PubChem (CID 56804430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).