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

C23H24N8O — CID 46852509

IUPAC2-[4-[4-[(7-pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ncccn5)n4n3)cc2)CC1
InChIInChI=1S/C23H24N8O/c24-21(32)15-30-12-8-17(9-13-30)16-2-4-18(5-3-16)28-23-27-14-19-6-7-20(31(19)29-23)22-25-10-1-11-26-22/h1-7,10-11,14,17H,8-9,12-13,15H2,(H2,24,32)(H,28,29)
InChIKeyHENGJELRUQAYJK-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.59
Rot. Bonds6

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

2-[4-[4-[(7-pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 46852509) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[4-[4-[(7-pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[(7-pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide
PubChem CID46852509
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name2-[4-[4-[(7-pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ncccn5)n4n3)cc2)CC1
InChIInChI=1S/C23H24N8O/c24-21(32)15-30-12-8-17(9-13-30)16-2-4-18(5-3-16)28-23-27-14-19-6-7-20(31(19)29-23)22-25-10-1-11-26-22/h1-7,10-11,14,17H,8-9,12-13,15H2,(H2,24,32)(H,28,29)
InChIKeyHENGJELRUQAYJK-UHFFFAOYSA-N
XLogP2.59
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(7-pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[(7-pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide (CID 46852509) is 2-[4-[4-[(7-pyrimidin-2-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-pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[(7-pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide is NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ncccn5)n4n3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(7-pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide?
The InChIKey is HENGJELRUQAYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O/c24-21(32)15-30-12-8-17(9-13-30)16-2-4-18(5-3-16)28-23-27-14-19-6-7-20(31(19)29-23)22-25-10-1-11-26-22/h1-7,10-11,14,17H,8-9,12-13,15H2,(H2,24,32)(H,28,29).
What are the key properties of 2-[4-[4-[(7-pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide?
2-[4-[4-[(7-pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 428.50 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(7-pyrimidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 46852509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).