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

C26H31N9O2 — CID 130362847

IUPAC5-[2-(oxan-4-yl)pyrazol-3-yl]-7-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3ccnc(N4CCN(C5COC5)CC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIInChI=1S/C26H31N9O2/c27-26-25-21(22-2-6-30-34(22)19-3-11-36-12-4-19)14-23(35(25)31-17-29-26)18-1-5-28-24(13-18)33-9-7-32(8-10-33)20-15-37-16-20/h1-2,5-6,13-14,17,19-20H,3-4,7-12,15-16H2,(H2,27,29,31)
InChIKeyNICDXIDBVZCYOJ-UHFFFAOYSA-N
MW501.60 g/mol
LogP2.11
Rot. Bonds5

About 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-[2-[4-(oxetan-3-yl)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-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 130362847) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-[2-[4-(oxetan-3-yl)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-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID130362847
Molecular FormulaC26H31N9O2
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Name5-[2-(oxan-4-yl)pyrazol-3-yl]-7-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3ccnc(N4CCN(C5COC5)CC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIInChI=1S/C26H31N9O2/c27-26-25-21(22-2-6-30-34(22)19-3-11-36-12-4-19)14-23(35(25)31-17-29-26)18-1-5-28-24(13-18)33-9-7-32(8-10-33)20-15-37-16-20/h1-2,5-6,13-14,17,19-20H,3-4,7-12,15-16H2,(H2,27,29,31)
InChIKeyNICDXIDBVZCYOJ-UHFFFAOYSA-N
XLogP2.11
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-[2-[4-(oxetan-3-yl)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-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 130362847) is 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-[2-[4-(oxetan-3-yl)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-[4-(oxetan-3-yl)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-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(-c3ccnc(N4CCN(C5COC5)CC4)c3)cc(-c3ccnn3C3CCOCC3)c12.
What is the InChIKey of 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is NICDXIDBVZCYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2/c27-26-25-21(22-2-6-30-34(22)19-3-11-36-12-4-19)14-23(35(25)31-17-29-26)18-1-5-28-24(13-18)33-9-7-32(8-10-33)20-15-37-16-20/h1-2,5-6,13-14,17,19-20H,3-4,7-12,15-16H2,(H2,27,29,31).
What are the key properties of 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-[2-[4-(oxetan-3-yl)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-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 501.60 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(oxan-4-yl)pyrazol-3-yl]-7-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 130362847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).