[5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

C42H42N12O7 — CID 157276806

IUPAC[5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3cccnc3)nc12.COc1ccc(CNc2ncc(CO)c3nc(-c4cccnc4)nn23)cc1OC
InChIInChI=1S/C22H22N6O4.C20H20N6O3/c1-4-32-21(29)16-13-25-22(24-11-14-7-8-17(30-2)18(10-14)31-3)28-20(16)26-19(27-28)15-6-5-9-23-12-15;1-28-16-6-5-13(8-17(16)29-2)9-22-20-23-11-15(12-27)19-24-18(25-26(19)20)14-4-3-7-21-10-14/h5-10,12-13H,4,11H2,1-3H3,(H,24,25);3-8,10-11,27H,9,12H2,1-2H3,(H,22,23)
InChIKeyAZEXBWZCQDEEOY-UHFFFAOYSA-N
MW826.88 g/mol
LogP5.30
Rot. Bonds15

About [5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

[5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (PubChem CID 157276806) has the molecular formula C42H42N12O7 and a molecular weight of 826.88 g/mol. Its IUPAC name is [5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Name[5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
PubChem CID157276806
Molecular FormulaC42H42N12O7
Molecular Weight826.88 g/mol
Exact Mass826.33
IUPAC Name[5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3cccnc3)nc12.COc1ccc(CNc2ncc(CO)c3nc(-c4cccnc4)nn23)cc1OC
InChIInChI=1S/C22H22N6O4.C20H20N6O3/c1-4-32-21(29)16-13-25-22(24-11-14-7-8-17(30-2)18(10-14)31-3)28-20(16)26-19(27-28)15-6-5-9-23-12-15;1-28-16-6-5-13(8-17(16)29-2)9-22-20-23-11-15(12-27)19-24-18(25-26(19)20)14-4-3-7-21-10-14/h5-10,12-13H,4,11H2,1-3H3,(H,24,25);3-8,10-11,27H,9,12H2,1-2H3,(H,22,23)
InChIKeyAZEXBWZCQDEEOY-UHFFFAOYSA-N
XLogP5.30
TPSA219.45 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.88
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze [5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate with MolForge

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Related Compounds

Ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
CID 662273
Ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 69846684
US10633389, Example 482-1a
CID 118881191
Ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 162672153
ethyl 5-amino-1-[2-(3,4-dimethoxyphenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-1H-pyrazole-4-carboxylate
CID 24219747
N-(3,4-dimethoxybenzyl)-7-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49659272
Ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 69846417
3-[3-[2-[3-(3,4-dimethoxyphenyl)-7-[(4-fluorophenyl)methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]ethoxy]-4-methoxyphenyl]-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 156102848
3-(3,4-Dimethoxyphenyl)-5-(pyridin-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine hemiacetate
CID 52995320
Ethyl 2-anilino-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 171905471
1-[13-(1,3-Benzodioxol-5-ylmethylamino)-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperidin-4-ol
CID 20703341
4-(1,3-Benzodioxol-5-ylmethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 20709343

Frequently Asked Questions

What is the IUPAC name of [5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The IUPAC name of [5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (CID 157276806) is [5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.
What is the SMILES notation for [5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The canonical SMILES for [5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3cccnc3)nc12.COc1ccc(CNc2ncc(CO)c3nc(-c4cccnc4)nn23)cc1OC.
What is the InChIKey of [5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The InChIKey is AZEXBWZCQDEEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4.C20H20N6O3/c1-4-32-21(29)16-13-25-22(24-11-14-7-8-17(30-2)18(10-14)31-3)28-20(16)26-19(27-28)15-6-5-9-23-12-15;1-28-16-6-5-13(8-17(16)29-2)9-22-20-23-11-15(12-27)19-24-18(25-26(19)20)14-4-3-7-21-10-14/h5-10,12-13H,4,11H2,1-3H3,(H,24,25);3-8,10-11,27H,9,12H2,1-2H3,(H,22,23).
What are the key properties of [5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
[5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate has a molecular weight of 826.88 g/mol, XLogP of 5.30, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 157276806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).