4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine

C24H24N6S — CID 19139396

IUPAC4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine
SMILESNc1c(Sc2cccc3cccnc23)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H24N6S/c25-21-23(30-14-12-29(13-15-30)16-18-6-2-1-3-7-18)27-17-28-24(21)31-20-10-4-8-19-9-5-11-26-22(19)20/h1-11,17H,12-16,25H2
InChIKeyMYOQTTKJZMEVPY-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.08
Rot. Bonds5

About 4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine

4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine (PubChem CID 19139396) has the molecular formula C24H24N6S and a molecular weight of 428.57 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine
PubChem CID19139396
Molecular FormulaC24H24N6S
Molecular Weight428.57 g/mol
Exact Mass428.18
IUPAC Name4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine
SMILESNc1c(Sc2cccc3cccnc23)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H24N6S/c25-21-23(30-14-12-29(13-15-30)16-18-6-2-1-3-7-18)27-17-28-24(21)31-20-10-4-8-19-9-5-11-26-22(19)20/h1-11,17H,12-16,25H2
InChIKeyMYOQTTKJZMEVPY-UHFFFAOYSA-N
XLogP4.08
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine (CID 19139396) is 4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine is Nc1c(Sc2cccc3cccnc23)ncnc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine?
The InChIKey is MYOQTTKJZMEVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6S/c25-21-23(30-14-12-29(13-15-30)16-18-6-2-1-3-7-18)27-17-28-24(21)31-20-10-4-8-19-9-5-11-26-22(19)20/h1-11,17H,12-16,25H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine?
4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine has a molecular weight of 428.57 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-6-quinolin-8-ylsulfanylpyrimidin-5-amine is sourced from PubChem (CID 19139396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).