2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C23H19N7 — CID 118124101

IUPAC2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cncc(-c2nc(NCc3ccncn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C23H19N7/c1-16-11-18(13-25-12-16)22-28-23(26-14-19-7-9-24-15-27-19)21-20(8-10-30(21)29-22)17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,26,28,29)
InChIKeyWZOLAUWYWQLHJZ-UHFFFAOYSA-N
MW393.45 g/mol
LogP4.17
Rot. Bonds5

About 2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118124101) has the molecular formula C23H19N7 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118124101
Molecular FormulaC23H19N7
Molecular Weight393.45 g/mol
Exact Mass393.17
IUPAC Name2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1cncc(-c2nc(NCc3ccncn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C23H19N7/c1-16-11-18(13-25-12-16)22-28-23(26-14-19-7-9-24-15-27-19)21-20(8-10-30(21)29-22)17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,26,28,29)
InChIKeyWZOLAUWYWQLHJZ-UHFFFAOYSA-N
XLogP4.17
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118124101) is 2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1cncc(-c2nc(NCc3ccncn3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is WZOLAUWYWQLHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7/c1-16-11-18(13-25-12-16)22-28-23(26-14-19-7-9-24-15-27-19)21-20(8-10-30(21)29-22)17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,26,28,29).
What are the key properties of 2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 393.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118124101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).