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

C26H30N8O3S — CID 57392676

IUPAC2-[4-[4-[[7-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCN(c1ncccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIInChI=1S/C26H30N8O3S/c1-32(38(2,36)37)25-22(4-3-13-28-25)23-10-9-21-16-29-26(31-34(21)23)30-20-7-5-18(6-8-20)19-11-14-33(15-12-19)17-24(27)35/h3-10,13,16,19H,11-12,14-15,17H2,1-2H3,(H2,27,35)(H,30,31)
InChIKeyJKNCXKNOUNKWSO-UHFFFAOYSA-N
MW534.65 g/mol
LogP2.60
Rot. Bonds8

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

2-[4-[4-[[7-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 57392676) has the molecular formula C26H30N8O3S and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-[4-[4-[[7-[2-[methyl(methylsulfonyl)amino]-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-[methyl(methylsulfonyl)amino]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
PubChem CID57392676
Molecular FormulaC26H30N8O3S
Molecular Weight534.65 g/mol
Exact Mass534.22
IUPAC Name2-[4-[4-[[7-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
SMILESCN(c1ncccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIInChI=1S/C26H30N8O3S/c1-32(38(2,36)37)25-22(4-3-13-28-25)23-10-9-21-16-29-26(31-34(21)23)30-20-7-5-18(6-8-20)19-11-14-33(15-12-19)17-24(27)35/h3-10,13,16,19H,11-12,14-15,17H2,1-2H3,(H2,27,35)(H,30,31)
InChIKeyJKNCXKNOUNKWSO-UHFFFAOYSA-N
XLogP2.60
TPSA138.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-[[7-[2-[methyl(methylsulfonyl)amino]-3-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-[4-[[7-[2-[methyl(methylsulfonyl)amino]-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-[methyl(methylsulfonyl)amino]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide (CID 57392676) is 2-[4-[4-[[7-[2-[methyl(methylsulfonyl)amino]-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-[methyl(methylsulfonyl)amino]-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-[methyl(methylsulfonyl)amino]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is CN(c1ncccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O.
What is the InChIKey of 2-[4-[4-[[7-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is JKNCXKNOUNKWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3S/c1-32(38(2,36)37)25-22(4-3-13-28-25)23-10-9-21-16-29-26(31-34(21)23)30-20-7-5-18(6-8-20)19-11-14-33(15-12-19)17-24(27)35/h3-10,13,16,19H,11-12,14-15,17H2,1-2H3,(H2,27,35)(H,30,31).
What are the key properties of 2-[4-[4-[[7-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide?
2-[4-[4-[[7-[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 534.65 g/mol, XLogP of 2.60, 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-[methyl(methylsulfonyl)amino]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 57392676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).