2-[4-[4-[(7-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide

C28H27N7O — CID 57392677

IUPAC2-[4-[4-[(7-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc6cccnc56)n4n3)cc2)CC1
InChIInChI=1S/C28H27N7O/c29-26(36)18-34-15-12-20(13-16-34)19-6-8-22(9-7-19)32-28-31-17-23-10-11-25(35(23)33-28)24-5-1-3-21-4-2-14-30-27(21)24/h1-11,14,17,20H,12-13,15-16,18H2,(H2,29,36)(H,32,33)
InChIKeySMOLATMZTWOLFX-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.35
Rot. Bonds6

About 2-[4-[4-[(7-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide

2-[4-[4-[(7-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 57392677) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[4-[4-[(7-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[(7-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide
PubChem CID57392677
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name2-[4-[4-[(7-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc6cccnc56)n4n3)cc2)CC1
InChIInChI=1S/C28H27N7O/c29-26(36)18-34-15-12-20(13-16-34)19-6-8-22(9-7-19)32-28-31-17-23-10-11-25(35(23)33-28)24-5-1-3-21-4-2-14-30-27(21)24/h1-11,14,17,20H,12-13,15-16,18H2,(H2,29,36)(H,32,33)
InChIKeySMOLATMZTWOLFX-UHFFFAOYSA-N
XLogP4.35
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(7-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[(7-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide (CID 57392677) is 2-[4-[4-[(7-quinolin-8-ylpyrrolo[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-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[(7-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide is NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc6cccnc56)n4n3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(7-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is SMOLATMZTWOLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O/c29-26(36)18-34-15-12-20(13-16-34)19-6-8-22(9-7-19)32-28-31-17-23-10-11-25(35(23)33-28)24-5-1-3-21-4-2-14-30-27(21)24/h1-11,14,17,20H,12-13,15-16,18H2,(H2,29,36)(H,32,33).
What are the key properties of 2-[4-[4-[(7-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide?
2-[4-[4-[(7-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 477.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(7-quinolin-8-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 57392677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).