7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one

C25H24N8O2 — CID 169373991

IUPAC7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one
SMILESNC1=NC2(CCCCC2)N(c2ccc3cc(-n4cc(-c5ccccc5)nn4)c(=O)oc3c2)C(N)=N1
InChIInChI=1S/C25H24N8O2/c26-23-28-24(27)33(25(29-23)11-5-2-6-12-25)18-10-9-17-13-20(22(34)35-21(17)14-18)32-15-19(30-31-32)16-7-3-1-4-8-16/h1,3-4,7-10,13-15H,2,5-6,11-12H2,(H4,26,27,28,29)
InChIKeyCYLOFJNLVCYYNJ-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.15
Rot. Bonds3

About 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one

7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one (PubChem CID 169373991) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one.

Molecular Properties

Compound Name7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one
PubChem CID169373991
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one
SMILESNC1=NC2(CCCCC2)N(c2ccc3cc(-n4cc(-c5ccccc5)nn4)c(=O)oc3c2)C(N)=N1
InChIInChI=1S/C25H24N8O2/c26-23-28-24(27)33(25(29-23)11-5-2-6-12-25)18-10-9-17-13-20(22(34)35-21(17)14-18)32-15-19(30-31-32)16-7-3-1-4-8-16/h1,3-4,7-10,13-15H,2,5-6,11-12H2,(H4,26,27,28,29)
InChIKeyCYLOFJNLVCYYNJ-UHFFFAOYSA-N
XLogP3.15
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea
CID 169356182
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-naphthalen-2-ylisoindole-1,3-dione
CID 169377026
5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847
5-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376089
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorobenzoic acid
CID 169373660
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
5-(4-methoxy-3-phenylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374737
7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2H-isoquinolin-1-one
CID 169377722
7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one
CID 139202205
5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378313
5-[4-(5-phenyltriazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377576
5-(3-cyclopropyl-4-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377676

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one?
The IUPAC name of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one (CID 169373991) is 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one.
What is the SMILES notation for 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one?
The canonical SMILES for 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one is NC1=NC2(CCCCC2)N(c2ccc3cc(-n4cc(-c5ccccc5)nn4)c(=O)oc3c2)C(N)=N1.
What is the InChIKey of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one?
The InChIKey is CYLOFJNLVCYYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2/c26-23-28-24(27)33(25(29-23)11-5-2-6-12-25)18-10-9-17-13-20(22(34)35-21(17)14-18)32-15-19(30-31-32)16-7-3-1-4-8-16/h1,3-4,7-10,13-15H,2,5-6,11-12H2,(H4,26,27,28,29).
What are the key properties of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one?
7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one has a molecular weight of 468.52 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-(4-phenyltriazol-1-yl)chromen-2-one is sourced from PubChem (CID 169373991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).