azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone

C21H30N6O — CID 169374664

IUPACazepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone
SMILESNC1=NC2(CCCCC2)N(c2cccc(C(=O)N3CCCCCC3)c2)C(N)=N1
InChIInChI=1S/C21H30N6O/c22-19-24-20(23)27(21(25-19)11-4-3-5-12-21)17-10-8-9-16(15-17)18(28)26-13-6-1-2-7-14-26/h8-10,15H,1-7,11-14H2,(H4,22,23,24,25)
InChIKeyAERUKPDCOQPWNG-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.81
Rot. Bonds2

About azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone

azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone (PubChem CID 169374664) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone
PubChem CID169374664
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Nameazepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone
SMILESNC1=NC2(CCCCC2)N(c2cccc(C(=O)N3CCCCCC3)c2)C(N)=N1
InChIInChI=1S/C21H30N6O/c22-19-24-20(23)27(21(25-19)11-4-3-5-12-21)17-10-8-9-16(15-17)18(28)26-13-6-1-2-7-14-26/h8-10,15H,1-7,11-14H2,(H4,22,23,24,25)
InChIKeyAERUKPDCOQPWNG-UHFFFAOYSA-N
XLogP2.81
TPSA100.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
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
5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847
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
2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169376493
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorobenzoic acid
CID 169373660
4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
CID 169377884
methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169376581
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid
CID 169374112
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,6-dimethylphenoxy]-1-pyrrolidin-1-ylethanone
CID 169377353
5-(2,6-difluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373513
[7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 169377182

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone (CID 169374664) is azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone is NC1=NC2(CCCCC2)N(c2cccc(C(=O)N3CCCCCC3)c2)C(N)=N1.
What is the InChIKey of azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone?
The InChIKey is AERUKPDCOQPWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c22-19-24-20(23)27(21(25-19)11-4-3-5-12-21)17-10-8-9-16(15-17)18(28)26-13-6-1-2-7-14-26/h8-10,15H,1-7,11-14H2,(H4,22,23,24,25).
What are the key properties of azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone?
azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone has a molecular weight of 382.51 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone is sourced from PubChem (CID 169374664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).