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

C27H27N7O2 — CID 66711909

IUPAC2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCOc1ccccc1-c1ccc2cnc(Nc3ccc(C4(C#N)CCN(CC(N)=O)CC4)cc3)nn12
InChIInChI=1S/C27H27N7O2/c1-36-24-5-3-2-4-22(24)23-11-10-21-16-30-26(32-34(21)23)31-20-8-6-19(7-9-20)27(18-28)12-14-33(15-13-27)17-25(29)35/h2-11,16H,12-15,17H2,1H3,(H2,29,35)(H,31,32)
InChIKeyPQTOPTHZJXJKJU-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.49
Rot. Bonds7

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

2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 66711909) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
PubChem CID66711909
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCOc1ccccc1-c1ccc2cnc(Nc3ccc(C4(C#N)CCN(CC(N)=O)CC4)cc3)nn12
InChIInChI=1S/C27H27N7O2/c1-36-24-5-3-2-4-22(24)23-11-10-21-16-30-26(32-34(21)23)31-20-8-6-19(7-9-20)27(18-28)12-14-33(15-13-27)17-25(29)35/h2-11,16H,12-15,17H2,1H3,(H2,29,35)(H,31,32)
InChIKeyPQTOPTHZJXJKJU-UHFFFAOYSA-N
XLogP3.49
TPSA121.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 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) is 2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is COc1ccccc1-c1ccc2cnc(Nc3ccc(C4(C#N)CCN(CC(N)=O)CC4)cc3)nn12.
What is the InChIKey of 2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is PQTOPTHZJXJKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-36-24-5-3-2-4-22(24)23-11-10-21-16-30-26(32-34(21)23)31-20-8-6-19(7-9-20)27(18-28)12-14-33(15-13-27)17-25(29)35/h2-11,16H,12-15,17H2,1H3,(H2,29,35)(H,31,32).
What are the key properties of 2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 481.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-4-[4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 66711909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).