2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine

C23H26FN7OS — CID 66985154

IUPAC2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine
SMILESCc1cc(Nc2nc(C(SCCN3CCOCC3)c3ccc(F)cc3)nc3cccn23)n[nH]1
InChIInChI=1S/C23H26FN7OS/c1-16-15-19(29-28-16)25-23-27-22(26-20-3-2-8-31(20)23)21(17-4-6-18(24)7-5-17)33-14-11-30-9-12-32-13-10-30/h2-8,15,21H,9-14H2,1H3,(H2,25,26,27,28,29)
InChIKeyWVZXZZVXSTYVIT-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.80
Rot. Bonds8

About 2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine

2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine (PubChem CID 66985154) has the molecular formula C23H26FN7OS and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine
PubChem CID66985154
Molecular FormulaC23H26FN7OS
Molecular Weight467.57 g/mol
Exact Mass467.19
IUPAC Name2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine
SMILESCc1cc(Nc2nc(C(SCCN3CCOCC3)c3ccc(F)cc3)nc3cccn23)n[nH]1
InChIInChI=1S/C23H26FN7OS/c1-16-15-19(29-28-16)25-23-27-22(26-20-3-2-8-31(20)23)21(17-4-6-18(24)7-5-17)33-14-11-30-9-12-32-13-10-30/h2-8,15,21H,9-14H2,1H3,(H2,25,26,27,28,29)
InChIKeyWVZXZZVXSTYVIT-UHFFFAOYSA-N
XLogP3.80
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine?
The IUPAC name of 2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine (CID 66985154) is 2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine?
The canonical SMILES for 2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine is Cc1cc(Nc2nc(C(SCCN3CCOCC3)c3ccc(F)cc3)nc3cccn23)n[nH]1.
What is the InChIKey of 2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine?
The InChIKey is WVZXZZVXSTYVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7OS/c1-16-15-19(29-28-16)25-23-27-22(26-20-3-2-8-31(20)23)21(17-4-6-18(24)7-5-17)33-14-11-30-9-12-32-13-10-30/h2-8,15,21H,9-14H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine?
2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine has a molecular weight of 467.57 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-(2-morpholin-4-ylethylsulfanyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)pyrrolo[1,2-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 66985154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).