4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide

C13H12N8O — CID 171750964

IUPAC4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide
SMILESNC(N)=Nc1ccc(C(=O)Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H12N8O/c14-13(15)20-8-3-1-7(2-4-8)12(22)21-11-9-10(17-5-16-9)18-6-19-11/h1-6H,(H4,14,15,20)(H2,16,17,18,19,21,22)
InChIKeyNJLCMRYEKBQMNW-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.51
Rot. Bonds3

About 4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide

4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide (PubChem CID 171750964) has the molecular formula C13H12N8O and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide
PubChem CID171750964
Molecular FormulaC13H12N8O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide
SMILESNC(N)=Nc1ccc(C(=O)Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H12N8O/c14-13(15)20-8-3-1-7(2-4-8)12(22)21-11-9-10(17-5-16-9)18-6-19-11/h1-6H,(H4,14,15,20)(H2,16,17,18,19,21,22)
InChIKeyNJLCMRYEKBQMNW-UHFFFAOYSA-N
XLogP0.51
TPSA147.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-methyl-N-(7H-purin-6-yl)prop-2-enamide
CID 142419518
2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide
CID 67971581
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
4-amino-N-(7H-purin-6-yl)butanamide;hydrochloride
CID 67008573
N-(7H-purin-6-yl)hydroxylamine
CID 21876
N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide
CID 47072892
1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
CID 585012
2,2-dimethyl-3-(7H-purin-6-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64837350
1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea
CID 11034643
2-(7H-purin-6-ylamino)ethyl carbamate
CID 83205529
N-[3-[(7H-purin-6-ylamino)methyl]phenyl]pyridine-4-carboxamide
CID 47061485
3-(4-imidazol-1-ylphenyl)-N-(7H-purin-6-yl)benzamide
CID 127040977

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide?
The IUPAC name of 4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide (CID 171750964) is 4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide.
What is the SMILES notation for 4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide?
The canonical SMILES for 4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide is NC(N)=Nc1ccc(C(=O)Nc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of 4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide?
The InChIKey is NJLCMRYEKBQMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N8O/c14-13(15)20-8-3-1-7(2-4-8)12(22)21-11-9-10(17-5-16-9)18-6-19-11/h1-6H,(H4,14,15,20)(H2,16,17,18,19,21,22).
What are the key properties of 4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide?
4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide has a molecular weight of 296.29 g/mol, XLogP of 0.51, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-N-(7H-purin-6-yl)benzamide is sourced from PubChem (CID 171750964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).