3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide

C23H28N6O — CID 169374546

IUPAC3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(N3C(N)=NC(N)=NC34CCCCC4)c2)cc1C
InChIInChI=1S/C23H28N6O/c1-15-9-10-18(13-16(15)2)26-20(30)17-7-6-8-19(14-17)29-22(25)27-21(24)28-23(29)11-4-3-5-12-23/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,26,30)(H4,24,25,27,28)
InChIKeyJDBKECLUPRRPFS-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.67
Rot. Bonds3

About 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide

3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide (PubChem CID 169374546) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide
PubChem CID169374546
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(N3C(N)=NC(N)=NC34CCCCC4)c2)cc1C
InChIInChI=1S/C23H28N6O/c1-15-9-10-18(13-16(15)2)26-20(30)17-7-6-8-19(14-17)29-22(25)27-21(24)28-23(29)11-4-3-5-12-23/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,26,30)(H4,24,25,27,28)
InChIKeyJDBKECLUPRRPFS-UHFFFAOYSA-N
XLogP3.67
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-pyridin-3-ylbenzamide
CID 169374666
N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide
CID 169375303
azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone
CID 169374664
4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
CID 169377651
1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone
CID 169376461
N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
CID 169374961
5-[3-(methylaminomethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373682
1-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 169376681
5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847
5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374677
N-(3-amino-4-methylphenyl)-3-pyrrolidin-1-ylbenzamide
CID 22291087
5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374690

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide?
The IUPAC name of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide (CID 169374546) is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide.
What is the SMILES notation for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide?
The canonical SMILES for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2cccc(N3C(N)=NC(N)=NC34CCCCC4)c2)cc1C.
What is the InChIKey of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide?
The InChIKey is JDBKECLUPRRPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-15-9-10-18(13-16(15)2)26-20(30)17-7-6-8-19(14-17)29-22(25)27-21(24)28-23(29)11-4-3-5-12-23/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,26,30)(H4,24,25,27,28).
What are the key properties of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide?
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide has a molecular weight of 404.52 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide is sourced from PubChem (CID 169374546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).