2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone

C19H26BrN5O — CID 68762031

IUPAC2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone
SMILESNC(C(=O)N1CCN(c2c(Br)cnc3[nH]ccc23)CC1)C1CCCCC1
InChIInChI=1S/C19H26BrN5O/c20-15-12-23-18-14(6-7-22-18)17(15)24-8-10-25(11-9-24)19(26)16(21)13-4-2-1-3-5-13/h6-7,12-13,16H,1-5,8-11,21H2,(H,22,23)
InChIKeyAZGJUGNZAFKFJF-UHFFFAOYSA-N
MW420.36 g/mol
LogP2.88
Rot. Bonds3

About 2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone

2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone (PubChem CID 68762031) has the molecular formula C19H26BrN5O and a molecular weight of 420.36 g/mol. Its IUPAC name is 2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone
PubChem CID68762031
Molecular FormulaC19H26BrN5O
Molecular Weight420.36 g/mol
Exact Mass419.13
IUPAC Name2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone
SMILESNC(C(=O)N1CCN(c2c(Br)cnc3[nH]ccc23)CC1)C1CCCCC1
InChIInChI=1S/C19H26BrN5O/c20-15-12-23-18-14(6-7-22-18)17(15)24-8-10-25(11-9-24)19(26)16(21)13-4-2-1-3-5-13/h6-7,12-13,16H,1-5,8-11,21H2,(H,22,23)
InChIKeyAZGJUGNZAFKFJF-UHFFFAOYSA-N
XLogP2.88
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone?
The IUPAC name of 2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone (CID 68762031) is 2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone is NC(C(=O)N1CCN(c2c(Br)cnc3[nH]ccc23)CC1)C1CCCCC1.
What is the InChIKey of 2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone?
The InChIKey is AZGJUGNZAFKFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN5O/c20-15-12-23-18-14(6-7-22-18)17(15)24-8-10-25(11-9-24)19(26)16(21)13-4-2-1-3-5-13/h6-7,12-13,16H,1-5,8-11,21H2,(H,22,23).
What are the key properties of 2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone?
2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone has a molecular weight of 420.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 68762031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).