2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

C26H28N6O2 — CID 57401364

IUPAC2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(CO)c5)n4n3)cc2)CC1
InChIInChI=1S/C26H28N6O2/c27-25(34)16-31-12-10-20(11-13-31)19-4-6-22(7-5-19)29-26-28-15-23-8-9-24(32(23)30-26)21-3-1-2-18(14-21)17-33/h1-9,14-15,20,33H,10-13,16-17H2,(H2,27,34)(H,29,30)
InChIKeyZHAUVQVDFHILNB-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.30
Rot. Bonds7

About 2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 57401364) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
PubChem CID57401364
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(CO)c5)n4n3)cc2)CC1
InChIInChI=1S/C26H28N6O2/c27-25(34)16-31-12-10-20(11-13-31)19-4-6-22(7-5-19)29-26-28-15-23-8-9-24(32(23)30-26)21-3-1-2-18(14-21)17-33/h1-9,14-15,20,33H,10-13,16-17H2,(H2,27,34)(H,29,30)
InChIKeyZHAUVQVDFHILNB-UHFFFAOYSA-N
XLogP3.30
TPSA108.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (CID 57401364) is 2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(CO)c5)n4n3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is ZHAUVQVDFHILNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c27-25(34)16-31-12-10-20(11-13-31)19-4-6-22(7-5-19)29-26-28-15-23-8-9-24(32(23)30-26)21-3-1-2-18(14-21)17-33/h1-9,14-15,20,33H,10-13,16-17H2,(H2,27,34)(H,29,30).
What are the key properties of 2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 456.55 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[7-[3-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 57401364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).