4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

C21H21ClN6O2 — CID 143744481

IUPAC4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(Cl)c4[nH]3)c12
InChIInChI=1S/C21H21ClN6O2/c1-23-19-18-17(15-9-13-3-2-4-14(22)16(13)26-15)27-20(28(18)25-10-24-19)11-5-7-12(8-6-11)21(29)30/h2-4,9-12,26H,5-8H2,1H3,(H,29,30)(H,23,24,25)
InChIKeyJDSNZRQTKUGEFT-UHFFFAOYSA-N
MW424.89 g/mol
LogP4.33
Rot. Bonds4

About 4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 143744481) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID143744481
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(Cl)c4[nH]3)c12
InChIInChI=1S/C21H21ClN6O2/c1-23-19-18-17(15-9-13-3-2-4-14(22)16(13)26-15)27-20(28(18)25-10-24-19)11-5-7-12(8-6-11)21(29)30/h2-4,9-12,26H,5-8H2,1H3,(H,29,30)(H,23,24,25)
InChIKeyJDSNZRQTKUGEFT-UHFFFAOYSA-N
XLogP4.33
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
CID 45276387
2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122197993
2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122197995
2-[1-[[4-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 122198039
1-{1-[(5-Bromofuran-2-yl)methyl]piperidin-
CID 136214321
US10954241, Example 46
CID 138522468
US10954241, Example 49
CID 138522528
methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
CID 135887161
4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
CID 135887176
4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
CID 135887224
4-[4-amino-5-[7-(4-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
CID 135887236
methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
CID 135887246

Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 143744481) is 4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is CNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(Cl)c4[nH]3)c12.
What is the InChIKey of 4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is JDSNZRQTKUGEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-23-19-18-17(15-9-13-3-2-4-14(22)16(13)26-15)27-20(28(18)25-10-24-19)11-5-7-12(8-6-11)21(29)30/h2-4,9-12,26H,5-8H2,1H3,(H,29,30)(H,23,24,25).
What are the key properties of 4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 424.89 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-chloro-1H-indol-2-yl)-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 143744481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).