2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide

C22H25N15O2 — CID 177154997

IUPAC2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide
SMILESCCNC(=O)c1cc(-c2cn(CC/N=C/N)nn2)nc(-c2cn(CCn3cnc4nc(N)[nH]c(=O)c43)nn2)c1
InChIInChI=1S/C22H25N15O2/c1-2-26-20(38)13-7-14(16-9-36(33-31-16)4-3-25-11-23)28-15(8-13)17-10-37(34-32-17)6-5-35-12-27-19-18(35)21(39)30-22(24)29-19/h7-12H,2-6H2,1H3,(H2,23,25)(H,26,38)(H3,24,29,30,39)
InChIKeyUVHWMVHHRQARLA-UHFFFAOYSA-N
MW531.55 g/mol
LogP-0.95
Rot. Bonds10

About 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide

2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide (PubChem CID 177154997) has the molecular formula C22H25N15O2 and a molecular weight of 531.55 g/mol. Its IUPAC name is 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide
PubChem CID177154997
Molecular FormulaC22H25N15O2
Molecular Weight531.55 g/mol
Exact Mass531.23
IUPAC Name2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide
SMILESCCNC(=O)c1cc(-c2cn(CC/N=C/N)nn2)nc(-c2cn(CCn3cnc4nc(N)[nH]c(=O)c43)nn2)c1
InChIInChI=1S/C22H25N15O2/c1-2-26-20(38)13-7-14(16-9-36(33-31-16)4-3-25-11-23)28-15(8-13)17-10-37(34-32-17)6-5-35-12-27-19-18(35)21(39)30-22(24)29-19/h7-12H,2-6H2,1H3,(H2,23,25)(H,26,38)(H3,24,29,30,39)
InChIKeyUVHWMVHHRQARLA-UHFFFAOYSA-N
XLogP-0.95
TPSA231.38 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2,6-bis[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]pyridine-4-carboxamide
CID 177155038
[6-(2-amino-6-oxo-1H-purin-7-yl)hexyl-hydroxyphosphoryl]methylphosphonic acid
CID 135503760
methyl 2-(2-amino-6-oxo-1H-purin-7-yl)acetate
CID 136707556
2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
CID 135542239
2-amino-7-[(E)-pent-2-enyl]-1H-purin-6-one
CID 135474619
(2R)-2-acetamido-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoic acid
CID 135526601
5-[4-[6-[1-(3,5-dicarboxyphenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]benzene-1,3-dicarboxylic acid
CID 155436742
methyl (2R)-2-amino-3-[2-(2-amino-6-oxo-1H-purin-7-yl)ethylsulfanyl]propanoate
CID 135743909
2-amino-1,7-dihydropurin-6-one;2-amino-7-ethyl-1H-purin-6-one
CID 160674517
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135429910
2-[(2-amino-6-oxo-1H-purin-7-yl)methoxy]ethoxy-N,N-dipropylphosphonamidic acid
CID 137205977

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide?
The IUPAC name of 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide (CID 177154997) is 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide.
What is the SMILES notation for 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide?
The canonical SMILES for 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide is CCNC(=O)c1cc(-c2cn(CC/N=C/N)nn2)nc(-c2cn(CCn3cnc4nc(N)[nH]c(=O)c43)nn2)c1.
What is the InChIKey of 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide?
The InChIKey is UVHWMVHHRQARLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N15O2/c1-2-26-20(38)13-7-14(16-9-36(33-31-16)4-3-25-11-23)28-15(8-13)17-10-37(34-32-17)6-5-35-12-27-19-18(35)21(39)30-22(24)29-19/h7-12H,2-6H2,1H3,(H2,23,25)(H,26,38)(H3,24,29,30,39).
What are the key properties of 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide?
2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide has a molecular weight of 531.55 g/mol, XLogP of -0.95, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(aminomethylideneamino)ethyl]triazol-4-yl]-6-[1-[2-(2-amino-6-oxo-1H-purin-7-yl)ethyl]triazol-4-yl]-N-ethylpyridine-4-carboxamide is sourced from PubChem (CID 177154997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).