2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol

C22H25BrN4O — CID 133482957

IUPAC2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol
SMILESOC(CN1CCC(CNc2ccnc3cc(Br)cnc23)CC1)c1ccccc1
InChIInChI=1S/C22H25BrN4O/c23-18-12-20-22(26-14-18)19(6-9-24-20)25-13-16-7-10-27(11-8-16)15-21(28)17-4-2-1-3-5-17/h1-6,9,12,14,16,21,28H,7-8,10-11,13,15H2,(H,24,25)
InChIKeyOBCOSPOAFQJFDF-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.25
Rot. Bonds6

About 2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol

2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol (PubChem CID 133482957) has the molecular formula C22H25BrN4O and a molecular weight of 441.37 g/mol. Its IUPAC name is 2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol
PubChem CID133482957
Molecular FormulaC22H25BrN4O
Molecular Weight441.37 g/mol
Exact Mass440.12
IUPAC Name2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol
SMILESOC(CN1CCC(CNc2ccnc3cc(Br)cnc23)CC1)c1ccccc1
InChIInChI=1S/C22H25BrN4O/c23-18-12-20-22(26-14-18)19(6-9-24-20)25-13-16-7-10-27(11-8-16)15-21(28)17-4-2-1-3-5-17/h1-6,9,12,14,16,21,28H,7-8,10-11,13,15H2,(H,24,25)
InChIKeyOBCOSPOAFQJFDF-UHFFFAOYSA-N
XLogP4.25
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol?
The IUPAC name of 2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol (CID 133482957) is 2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol.
What is the SMILES notation for 2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol?
The canonical SMILES for 2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol is OC(CN1CCC(CNc2ccnc3cc(Br)cnc23)CC1)c1ccccc1.
What is the InChIKey of 2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol?
The InChIKey is OBCOSPOAFQJFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O/c23-18-12-20-22(26-14-18)19(6-9-24-20)25-13-16-7-10-27(11-8-16)15-21(28)17-4-2-1-3-5-17/h1-6,9,12,14,16,21,28H,7-8,10-11,13,15H2,(H,24,25).
What are the key properties of 2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol?
2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol has a molecular weight of 441.37 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]piperidin-1-yl]-1-phenylethanol is sourced from PubChem (CID 133482957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).