4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

C21H22N6O2 — CID 45376797

IUPAC4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCn1ccc2ccc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)cc21
InChIInChI=1S/C21H22N6O2/c1-26-9-8-12-2-7-15(10-16(12)26)17-18-19(22)23-11-24-27(18)20(25-17)13-3-5-14(6-4-13)21(28)29/h2,7-11,13-14H,3-6H2,1H3,(H,28,29)(H2,22,23,24)
InChIKeyYSBJBTUVATUSBN-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.22
Rot. Bonds3

About 4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 45376797) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID45376797
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCn1ccc2ccc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)cc21
InChIInChI=1S/C21H22N6O2/c1-26-9-8-12-2-7-15(10-16(12)26)17-18-19(22)23-11-24-27(18)20(25-17)13-3-5-14(6-4-13)21(28)29/h2,7-11,13-14H,3-6H2,1H3,(H,28,29)(H2,22,23,24)
InChIKeyYSBJBTUVATUSBN-UHFFFAOYSA-N
XLogP3.22
TPSA111.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 45376797) is 4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is Cn1ccc2ccc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)cc21.
What is the InChIKey of 4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is YSBJBTUVATUSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-26-9-8-12-2-7-15(10-16(12)26)17-18-19(22)23-11-24-27(18)20(25-17)13-3-5-14(6-4-13)21(28)29/h2,7-11,13-14H,3-6H2,1H3,(H,28,29)(H2,22,23,24).
What are the key properties of 4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 390.45 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 45376797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).