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

C20H23N7O — CID 169374666

IUPAC3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-pyridin-3-ylbenzamide
SMILESNC1=NC2(CCCCC2)N(c2cccc(C(=O)Nc3cccnc3)c2)C(N)=N1
InChIInChI=1S/C20H23N7O/c21-18-25-19(22)27(20(26-18)9-2-1-3-10-20)16-8-4-6-14(12-16)17(28)24-15-7-5-11-23-13-15/h4-8,11-13H,1-3,9-10H2,(H,24,28)(H4,21,22,25,26)
InChIKeyLZBOFHXIOBCHGK-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.44
Rot. Bonds3

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

3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-pyridin-3-ylbenzamide (PubChem CID 169374666) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-pyridin-3-ylbenzamide
PubChem CID169374666
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-pyridin-3-ylbenzamide
SMILESNC1=NC2(CCCCC2)N(c2cccc(C(=O)Nc3cccnc3)c2)C(N)=N1
InChIInChI=1S/C20H23N7O/c21-18-25-19(22)27(20(26-18)9-2-1-3-10-20)16-8-4-6-14(12-16)17(28)24-15-7-5-11-23-13-15/h4-8,11-13H,1-3,9-10H2,(H,24,28)(H4,21,22,25,26)
InChIKeyLZBOFHXIOBCHGK-UHFFFAOYSA-N
XLogP2.44
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-pyridin-3-ylbenzamide?
The IUPAC name of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-pyridin-3-ylbenzamide (CID 169374666) is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-pyridin-3-ylbenzamide?
The canonical SMILES for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-pyridin-3-ylbenzamide is NC1=NC2(CCCCC2)N(c2cccc(C(=O)Nc3cccnc3)c2)C(N)=N1.
What is the InChIKey of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-pyridin-3-ylbenzamide?
The InChIKey is LZBOFHXIOBCHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c21-18-25-19(22)27(20(26-18)9-2-1-3-10-20)16-8-4-6-14(12-16)17(28)24-15-7-5-11-23-13-15/h4-8,11-13H,1-3,9-10H2,(H,24,28)(H4,21,22,25,26).
What are the key properties of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-pyridin-3-ylbenzamide?
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-pyridin-3-ylbenzamide has a molecular weight of 377.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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-pyridin-3-ylbenzamide is sourced from PubChem (CID 169374666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).