7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H27N9O2 — CID 130362864

IUPAC7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3ccc4cnn(C5CCOCC5)c4c3)cc(-c3cnnn3C3CCOCC3)c12
InChIInChI=1S/C25H27N9O2/c26-25-24-20(23-14-28-31-33(23)19-5-9-36-10-6-19)12-22(34(24)30-15-27-25)16-1-2-17-13-29-32(21(17)11-16)18-3-7-35-8-4-18/h1-2,11-15,18-19H,3-10H2,(H2,26,27,30)
InChIKeyVGWNZXYULGSNIX-UHFFFAOYSA-N
MW485.55 g/mol
LogP3.29
Rot. Bonds4

About 7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 130362864) has the molecular formula C25H27N9O2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID130362864
Molecular FormulaC25H27N9O2
Molecular Weight485.55 g/mol
Exact Mass485.23
IUPAC Name7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3ccc4cnn(C5CCOCC5)c4c3)cc(-c3cnnn3C3CCOCC3)c12
InChIInChI=1S/C25H27N9O2/c26-25-24-20(23-14-28-31-33(23)19-5-9-36-10-6-19)12-22(34(24)30-15-27-25)16-1-2-17-13-29-32(21(17)11-16)18-3-7-35-8-4-18/h1-2,11-15,18-19H,3-10H2,(H2,26,27,30)
InChIKeyVGWNZXYULGSNIX-UHFFFAOYSA-N
XLogP3.29
TPSA123.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 130362864) is 7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(-c3ccc4cnn(C5CCOCC5)c4c3)cc(-c3cnnn3C3CCOCC3)c12.
What is the InChIKey of 7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VGWNZXYULGSNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O2/c26-25-24-20(23-14-28-31-33(23)19-5-9-36-10-6-19)12-22(34(24)30-15-27-25)16-1-2-17-13-29-32(21(17)11-16)18-3-7-35-8-4-18/h1-2,11-15,18-19H,3-10H2,(H2,26,27,30).
What are the key properties of 7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 485.55 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(oxan-4-yl)indazol-6-yl]-5-[3-(oxan-4-yl)triazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 130362864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).