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

C26H29N7O3 — CID 56945844

IUPAC2-[4-[3-methoxy-4-[[7-(3-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCOc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccncc3OC)n2n1
InChIInChI=1S/C26H29N7O3/c1-35-23-13-18(17-8-11-32(12-9-17)16-25(27)34)3-5-21(23)30-26-29-14-19-4-6-22(33(19)31-26)20-7-10-28-15-24(20)36-2/h3-7,10,13-15,17H,8-9,11-12,16H2,1-2H3,(H2,27,34)(H,30,31)
InChIKeyUIFHDCIICKTEAL-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.22
Rot. Bonds8

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

2-[4-[3-methoxy-4-[[7-(3-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 56945844) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[4-[3-methoxy-4-[[7-(3-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[3-methoxy-4-[[7-(3-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
PubChem CID56945844
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name2-[4-[3-methoxy-4-[[7-(3-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCOc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccncc3OC)n2n1
InChIInChI=1S/C26H29N7O3/c1-35-23-13-18(17-8-11-32(12-9-17)16-25(27)34)3-5-21(23)30-26-29-14-19-4-6-22(33(19)31-26)20-7-10-28-15-24(20)36-2/h3-7,10,13-15,17H,8-9,11-12,16H2,1-2H3,(H2,27,34)(H,30,31)
InChIKeyUIFHDCIICKTEAL-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

Analyze 2-[4-[3-methoxy-4-[[7-(3-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methoxy-4-[[7-(3-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[3-methoxy-4-[[7-(3-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (CID 56945844) is 2-[4-[3-methoxy-4-[[7-(3-methoxy-4-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-[3-methoxy-4-[[7-(3-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[3-methoxy-4-[[7-(3-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccncc3OC)n2n1.
What is the InChIKey of 2-[4-[3-methoxy-4-[[7-(3-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is UIFHDCIICKTEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-35-23-13-18(17-8-11-32(12-9-17)16-25(27)34)3-5-21(23)30-26-29-14-19-4-6-22(33(19)31-26)20-7-10-28-15-24(20)36-2/h3-7,10,13-15,17H,8-9,11-12,16H2,1-2H3,(H2,27,34)(H,30,31).
What are the key properties of 2-[4-[3-methoxy-4-[[7-(3-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
2-[4-[3-methoxy-4-[[7-(3-methoxy-4-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-[3-methoxy-4-[[7-(3-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 56945844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).