5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C23H27N9O — CID 130362899

IUPAC5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3ccnc(N4CCNCC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIInChI=1S/C23H27N9O/c24-23-22-18(19-2-6-28-31(19)17-3-11-33-12-4-17)14-20(32(22)29-15-27-23)16-1-5-26-21(13-16)30-9-7-25-8-10-30/h1-2,5-6,13-15,17,25H,3-4,7-12H2,(H2,24,27,29)
InChIKeySUNZXKAHFMNGTP-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.00
Rot. Bonds4

About 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 130362899) has the molecular formula C23H27N9O and a molecular weight of 445.53 g/mol. Its IUPAC name is 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID130362899
Molecular FormulaC23H27N9O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3ccnc(N4CCNCC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIInChI=1S/C23H27N9O/c24-23-22-18(19-2-6-28-31(19)17-3-11-33-12-4-17)14-20(32(22)29-15-27-23)16-1-5-26-21(13-16)30-9-7-25-8-10-30/h1-2,5-6,13-15,17,25H,3-4,7-12H2,(H2,24,27,29)
InChIKeySUNZXKAHFMNGTP-UHFFFAOYSA-N
XLogP2.00
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 130362899) is 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(-c3ccnc(N4CCNCC4)c3)cc(-c3ccnn3C3CCOCC3)c12.
What is the InChIKey of 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is SUNZXKAHFMNGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O/c24-23-22-18(19-2-6-28-31(19)17-3-11-33-12-4-17)14-20(32(22)29-15-27-23)16-1-5-26-21(13-16)30-9-7-25-8-10-30/h1-2,5-6,13-15,17,25H,3-4,7-12H2,(H2,24,27,29).
What are the key properties of 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 445.53 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-(2-piperazin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 130362899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).