2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C26H37N5O4 — CID 135698327

IUPAC2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(OCC(O)CNC(C)(C)C)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C26H37N5O4/c1-6-34-21-12-11-19(35-15-18(32)14-27-26(3,4)5)13-20(21)23-29-25(33)22-16(2)28-24(31(22)30-23)17-9-7-8-10-17/h11-13,17-18,27,32H,6-10,14-15H2,1-5H3,(H,29,30,33)
InChIKeyJSXQTEWOLUZHQP-UHFFFAOYSA-N
MW483.61 g/mol
LogP3.58
Rot. Bonds9

About 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135698327) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135698327
Molecular FormulaC26H37N5O4
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC Name2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(OCC(O)CNC(C)(C)C)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C26H37N5O4/c1-6-34-21-12-11-19(35-15-18(32)14-27-26(3,4)5)13-20(21)23-29-25(33)22-16(2)28-24(31(22)30-23)17-9-7-8-10-17/h11-13,17-18,27,32H,6-10,14-15H2,1-5H3,(H,29,30,33)
InChIKeyJSXQTEWOLUZHQP-UHFFFAOYSA-N
XLogP3.58
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135698327) is 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCOc1ccc(OCC(O)CNC(C)(C)C)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is JSXQTEWOLUZHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O4/c1-6-34-21-12-11-19(35-15-18(32)14-27-26(3,4)5)13-20(21)23-29-25(33)22-16(2)28-24(31(22)30-23)17-9-7-8-10-17/h11-13,17-18,27,32H,6-10,14-15H2,1-5H3,(H,29,30,33).
What are the key properties of 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 483.61 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-ethoxyphenyl]-7-cyclopentyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135698327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).