N-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride

C17H28Cl2N6O — CID 119620946

IUPACN-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride
SMILESCc1cc(C)n2nc(C(=O)NCCNC3CCCCCC3)nc2n1.Cl.Cl
InChIInChI=1S/C17H26N6O.2ClH/c1-12-11-13(2)23-17(20-12)21-15(22-23)16(24)19-10-9-18-14-7-5-3-4-6-8-14;;/h11,14,18H,3-10H2,1-2H3,(H,19,24);2*1H
InChIKeyWPMGLFBPUCKGFW-UHFFFAOYSA-N
MW403.36 g/mol
LogP2.63
Rot. Bonds5

About N-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride

N-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride (PubChem CID 119620946) has the molecular formula C17H28Cl2N6O and a molecular weight of 403.36 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride
PubChem CID119620946
Molecular FormulaC17H28Cl2N6O
Molecular Weight403.36 g/mol
Exact Mass402.17
IUPAC NameN-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride
SMILESCc1cc(C)n2nc(C(=O)NCCNC3CCCCCC3)nc2n1.Cl.Cl
InChIInChI=1S/C17H26N6O.2ClH/c1-12-11-13(2)23-17(20-12)21-15(22-23)16(24)19-10-9-18-14-7-5-3-4-6-8-14;;/h11,14,18H,3-10H2,1-2H3,(H,19,24);2*1H
InChIKeyWPMGLFBPUCKGFW-UHFFFAOYSA-N
XLogP2.63
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 119620947
N-[2-(cycloheptylamino)ethyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 119620516
N-(2-hydroxyethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 43393604
N-(3-aminopropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 119408047
N-cycloheptyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 3242709
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 609815
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 34733419
(2S)-4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834336
3-chloro-N-[2-(cycloheptylamino)ethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxamide
CID 119620338
N-(2-bromoprop-2-enyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 47438895
N-cyclohexyl-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 18150434
N-[1-(hydroxymethyl)cyclopentyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 62516858

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride (CID 119620946) is N-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride is Cc1cc(C)n2nc(C(=O)NCCNC3CCCCCC3)nc2n1.Cl.Cl.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride?
The InChIKey is WPMGLFBPUCKGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O.2ClH/c1-12-11-13(2)23-17(20-12)21-15(22-23)16(24)19-10-9-18-14-7-5-3-4-6-8-14;;/h11,14,18H,3-10H2,1-2H3,(H,19,24);2*1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride?
N-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride has a molecular weight of 403.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119620946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).