2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

C26H29N7O3 — CID 66710887

IUPAC2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCOc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c(OC)n1
InChIInChI=1S/C26H29N7O3/c1-35-24-10-8-21(25(30-24)36-2)22-9-7-20-15-28-26(31-33(20)22)29-19-5-3-17(4-6-19)18-11-13-32(14-12-18)16-23(27)34/h3-10,15,18H,11-14,16H2,1-2H3,(H2,27,34)(H,29,31)
InChIKeyZUDRINWORPSOKL-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.22
Rot. Bonds8

About 2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide

2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 66710887) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
PubChem CID66710887
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCOc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c(OC)n1
InChIInChI=1S/C26H29N7O3/c1-35-24-10-8-21(25(30-24)36-2)22-9-7-20-15-28-26(31-33(20)22)29-19-5-3-17(4-6-19)18-11-13-32(14-12-18)16-23(27)34/h3-10,15,18H,11-14,16H2,1-2H3,(H2,27,34)(H,29,31)
InChIKeyZUDRINWORPSOKL-UHFFFAOYSA-N
XLogP3.22
TPSA119.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[4-[[7-(2-methylsulfanyl-1,3-dihydroisoindol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 142362638
2-[4-[3-methoxy-4-[[7-(3-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 56945731
2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 66711909
2-[7-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 66712389
2-[6-[[7-[2-(methylsulfonylmethylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 66711508
N-[4-[1-(2-fluoroethyl)piperidin-4-yl]-2-methoxyphenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 87120017
3-[[7-(5-chloro-2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
CID 66710717
N-[3-[2-[4-[1-(2-hydroxypropyl)piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-N-methylmethanesulfonamide;N-methyl-N-[3-(2-oxo-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanesulfonamide
CID 67433945
ethyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoate
CID 46851549
7-amino-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53302920
2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzoic acid
CID 66712335
2-[4-[4-[[8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 59612607

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (CID 66710887) is 2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)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-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is COc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c(OC)n1.
What is the InChIKey of 2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is ZUDRINWORPSOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-35-24-10-8-21(25(30-24)36-2)22-9-7-20-15-28-26(31-33(20)22)29-19-5-3-17(4-6-19)18-11-13-32(14-12-18)16-23(27)34/h3-10,15,18H,11-14,16H2,1-2H3,(H2,27,34)(H,29,31).
What are the key properties of 2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 487.56 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[7-(2,6-dimethoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 66710887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).