7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride

C29H28ClN5O2 — CID 44532475

IUPAC7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride
SMILESCl.c1ccc(Oc2ccc(Nc3ccnc4cc(-c5ccc(CN6CCNCC6)o5)ccc34)cc2)nc1
InChIInChI=1S/C29H27N5O2.ClH/c1-2-13-32-29(3-1)36-23-7-5-22(6-8-23)33-26-12-14-31-27-19-21(4-10-25(26)27)28-11-9-24(35-28)20-34-17-15-30-16-18-34;/h1-14,19,30H,15-18,20H2,(H,31,33);1H
InChIKeyYVOFSUILEGOLJG-UHFFFAOYSA-N
MW514.03 g/mol
LogP6.25
Rot. Bonds7

About 7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride

7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride (PubChem CID 44532475) has the molecular formula C29H28ClN5O2 and a molecular weight of 514.03 g/mol. Its IUPAC name is 7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride.

Molecular Properties

Compound Name7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride
PubChem CID44532475
Molecular FormulaC29H28ClN5O2
Molecular Weight514.03 g/mol
Exact Mass513.19
IUPAC Name7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride
SMILESCl.c1ccc(Oc2ccc(Nc3ccnc4cc(-c5ccc(CN6CCNCC6)o5)ccc34)cc2)nc1
InChIInChI=1S/C29H27N5O2.ClH/c1-2-13-32-29(3-1)36-23-7-5-22(6-8-23)33-26-12-14-31-27-19-21(4-10-25(26)27)28-11-9-24(35-28)20-34-17-15-30-16-18-34;/h1-14,19,30H,15-18,20H2,(H,31,33);1H
InChIKeyYVOFSUILEGOLJG-UHFFFAOYSA-N
XLogP6.25
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride?
The IUPAC name of 7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride (CID 44532475) is 7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride.
What is the SMILES notation for 7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride?
The canonical SMILES for 7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride is Cl.c1ccc(Oc2ccc(Nc3ccnc4cc(-c5ccc(CN6CCNCC6)o5)ccc34)cc2)nc1.
What is the InChIKey of 7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride?
The InChIKey is YVOFSUILEGOLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2.ClH/c1-2-13-32-29(3-1)36-23-7-5-22(6-8-23)33-26-12-14-31-27-19-21(4-10-25(26)27)28-11-9-24(35-28)20-34-17-15-30-16-18-34;/h1-14,19,30H,15-18,20H2,(H,31,33);1H.
What are the key properties of 7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride?
7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride has a molecular weight of 514.03 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(piperazin-1-ylmethyl)furan-2-yl]-N-(4-pyridin-2-yloxyphenyl)quinolin-4-amine;hydrochloride is sourced from PubChem (CID 44532475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).