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

C25H29N9O2 — CID 130362892

IUPAC1-[4-[4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)ccn2)CC1
InChIInChI=1S/C25H29N9O2/c1-17(35)31-8-10-32(11-9-31)23-14-18(2-6-27-23)22-15-20(24-25(26)28-16-30-34(22)24)21-3-7-29-33(21)19-4-12-36-13-5-19/h2-3,6-7,14-16,19H,4-5,8-13H2,1H3,(H2,26,28,30)
InChIKeyADZFYMXQYRNPPC-UHFFFAOYSA-N
MW487.57 g/mol
LogP2.26
Rot. Bonds4

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

1-[4-[4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 130362892) has the molecular formula C25H29N9O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID130362892
Molecular FormulaC25H29N9O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name1-[4-[4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)ccn2)CC1
InChIInChI=1S/C25H29N9O2/c1-17(35)31-8-10-32(11-9-31)23-14-18(2-6-27-23)22-15-20(24-25(26)28-16-30-34(22)24)21-3-7-29-33(21)19-4-12-36-13-5-19/h2-3,6-7,14-16,19H,4-5,8-13H2,1H3,(H2,26,28,30)
InChIKeyADZFYMXQYRNPPC-UHFFFAOYSA-N
XLogP2.26
TPSA119.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 130362892) is 1-[4-[4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)ccn2)CC1.
What is the InChIKey of 1-[4-[4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is ADZFYMXQYRNPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O2/c1-17(35)31-8-10-32(11-9-31)23-14-18(2-6-27-23)22-15-20(24-25(26)28-16-30-34(22)24)21-3-7-29-33(21)19-4-12-36-13-5-19/h2-3,6-7,14-16,19H,4-5,8-13H2,1H3,(H2,26,28,30).
What are the key properties of 1-[4-[4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 487.57 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 130362892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).