6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C25H29FN6O2 — CID 69483597

IUPAC6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)c1nc(NCCc2cccnc2)c2n[nH]c(=O)n2c1C(O)CCc1ccc(F)cc1
InChIInChI=1S/C25H29FN6O2/c1-25(2,3)21-20(19(33)11-8-16-6-9-18(26)10-7-16)32-23(30-31-24(32)34)22(29-21)28-14-12-17-5-4-13-27-15-17/h4-7,9-10,13,15,19,33H,8,11-12,14H2,1-3H3,(H,28,29)(H,31,34)
InChIKeyTVTGMVSNXGOLMI-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.57
Rot. Bonds8

About 6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 69483597) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is 6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID69483597
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)c1nc(NCCc2cccnc2)c2n[nH]c(=O)n2c1C(O)CCc1ccc(F)cc1
InChIInChI=1S/C25H29FN6O2/c1-25(2,3)21-20(19(33)11-8-16-6-9-18(26)10-7-16)32-23(30-31-24(32)34)22(29-21)28-14-12-17-5-4-13-27-15-17/h4-7,9-10,13,15,19,33H,8,11-12,14H2,1-3H3,(H,28,29)(H,31,34)
InChIKeyTVTGMVSNXGOLMI-UHFFFAOYSA-N
XLogP3.57
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 69483247
6-(4-fluorophenyl)-8-(3-pyridin-3-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 71002960
6-(4-fluorophenyl)-8-(3-pyridin-4-ylpropylamino)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 71002963
5-Amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864050
5-Amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864057
5-Amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864186
5-Amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864203
5-Amino-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760328
5-Amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760354
5-Amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760391
5-Amino-2-[1-(5-fluoro-2-pyridinyl)propyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760526
1-[[1-[2-(4-Fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-1-methyl-3-[(5-methyl-2-pyridinyl)methyl]urea
CID 171487620

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 69483597) is 6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)(C)c1nc(NCCc2cccnc2)c2n[nH]c(=O)n2c1C(O)CCc1ccc(F)cc1.
What is the InChIKey of 6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is TVTGMVSNXGOLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-25(2,3)21-20(19(33)11-8-16-6-9-18(26)10-7-16)32-23(30-31-24(32)34)22(29-21)28-14-12-17-5-4-13-27-15-17/h4-7,9-10,13,15,19,33H,8,11-12,14H2,1-3H3,(H,28,29)(H,31,34).
What are the key properties of 6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 464.55 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 69483597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).