4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine

C28H27N7O — CID 118032851

IUPAC4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCOc1ccc(-c2cc3c(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)ncnn3c2)cc1
InChIInChI=1S/C28H27N7O/c1-36-25-9-7-23(8-10-25)24-16-26-27(31-20-32-35(26)19-24)33-11-13-34(14-12-33)28-29-17-22(18-30-28)15-21-5-3-2-4-6-21/h2-10,16-20H,11-15H2,1H3
InChIKeyMUTDSMFDBHESKX-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.11
Rot. Bonds6

About 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 118032851) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine
PubChem CID118032851
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine
SMILESCOc1ccc(-c2cc3c(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)ncnn3c2)cc1
InChIInChI=1S/C28H27N7O/c1-36-25-9-7-23(8-10-25)24-16-26-27(31-20-32-35(26)19-24)33-11-13-34(14-12-33)28-29-17-22(18-30-28)15-21-5-3-2-4-6-21/h2-10,16-20H,11-15H2,1H3
InChIKeyMUTDSMFDBHESKX-UHFFFAOYSA-N
XLogP4.11
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine (CID 118032851) is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine is COc1ccc(-c2cc3c(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)ncnn3c2)cc1.
What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is MUTDSMFDBHESKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O/c1-36-25-9-7-23(8-10-25)24-16-26-27(31-20-32-35(26)19-24)33-11-13-34(14-12-33)28-29-17-22(18-30-28)15-21-5-3-2-4-6-21/h2-10,16-20H,11-15H2,1H3.
What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine?
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 477.57 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 118032851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).