[6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol

C26H26N8O — CID 118032842

IUPAC[6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol
SMILESCn1cc(-c2cc3c(N4CCN(c5ccc(C(O)c6ccccc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H26N8O/c1-31-16-22(15-29-31)21-13-23-26(28-18-30-34(23)17-21)33-11-9-32(10-12-33)24-8-7-20(14-27-24)25(35)19-5-3-2-4-6-19/h2-8,13-18,25,35H,9-12H2,1H3
InChIKeyRQQYTFGFIIDDBS-UHFFFAOYSA-N
MW466.55 g/mol
LogP2.93
Rot. Bonds5

About [6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol

[6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol (PubChem CID 118032842) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is [6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol.

Molecular Properties

Compound Name[6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol
PubChem CID118032842
Molecular FormulaC26H26N8O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Name[6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol
SMILESCn1cc(-c2cc3c(N4CCN(c5ccc(C(O)c6ccccc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H26N8O/c1-31-16-22(15-29-31)21-13-23-26(28-18-30-34(23)17-21)33-11-9-32(10-12-33)24-8-7-20(14-27-24)25(35)19-5-3-2-4-6-19/h2-8,13-18,25,35H,9-12H2,1H3
InChIKeyRQQYTFGFIIDDBS-UHFFFAOYSA-N
XLogP2.93
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol?
The IUPAC name of [6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol (CID 118032842) is [6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol.
What is the SMILES notation for [6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol?
The canonical SMILES for [6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol is Cn1cc(-c2cc3c(N4CCN(c5ccc(C(O)c6ccccc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of [6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol?
The InChIKey is RQQYTFGFIIDDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O/c1-31-16-22(15-29-31)21-13-23-26(28-18-30-34(23)17-21)33-11-9-32(10-12-33)24-8-7-20(14-27-24)25(35)19-5-3-2-4-6-19/h2-8,13-18,25,35H,9-12H2,1H3.
What are the key properties of [6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol?
[6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol has a molecular weight of 466.55 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]-3-pyridinyl]-phenylmethanol is sourced from PubChem (CID 118032842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).