2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

C25H33N7O6 — CID 135867747

IUPAC2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12.NC(CO)(CO)CO
InChIInChI=1S/C21H22N6O3.C4H11NO3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29;5-4(1-6,2-7)3-8/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24);6-8H,1-3,5H2
InChIKeyYMQRKUUPKVIYHX-UHFFFAOYSA-N
MW527.58 g/mol
LogP0.88
Rot. Bonds7

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 135867747) has the molecular formula C25H33N7O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID135867747
Molecular FormulaC25H33N7O6
Molecular Weight527.58 g/mol
Exact Mass527.25
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCOc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12.NC(CO)(CO)CO
InChIInChI=1S/C21H22N6O3.C4H11NO3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29;5-4(1-6,2-7)3-8/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24);6-8H,1-3,5H2
InChIKeyYMQRKUUPKVIYHX-UHFFFAOYSA-N
XLogP0.88
TPSA218.13 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 50.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 135867747) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is COc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12.NC(CO)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is YMQRKUUPKVIYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3.C4H11NO3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29;5-4(1-6,2-7)3-8/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24);6-8H,1-3,5H2.
What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 527.58 g/mol, XLogP of 0.88, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-amino-5-(7-methoxy-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135867747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).