N-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine

C28H31N5O2S — CID 25121263

IUPACN-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine
SMILESCc1nccc2nc(NCCN3CCN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC3)ccc12
InChIInChI=1S/C28H31N5O2S/c1-22-25-12-13-27(31-26(25)14-15-29-22)30-16-17-32-18-20-33(21-19-32)36(34,35)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,28H,16-21H2,1H3,(H,30,31)
InChIKeyCBQOKKMFTKOCGT-UHFFFAOYSA-N
MW501.66 g/mol
LogP4.09
Rot. Bonds8

About N-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine

N-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine (PubChem CID 25121263) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is N-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine.

Molecular Properties

Compound NameN-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine
PubChem CID25121263
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC NameN-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine
SMILESCc1nccc2nc(NCCN3CCN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC3)ccc12
InChIInChI=1S/C28H31N5O2S/c1-22-25-12-13-27(31-26(25)14-15-29-22)30-16-17-32-18-20-33(21-19-32)36(34,35)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,28H,16-21H2,1H3,(H,30,31)
InChIKeyCBQOKKMFTKOCGT-UHFFFAOYSA-N
XLogP4.09
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine?
The IUPAC name of N-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine (CID 25121263) is N-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine.
What is the SMILES notation for N-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine?
The canonical SMILES for N-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine is Cc1nccc2nc(NCCN3CCN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC3)ccc12.
What is the InChIKey of N-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine?
The InChIKey is CBQOKKMFTKOCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-22-25-12-13-27(31-26(25)14-15-29-22)30-16-17-32-18-20-33(21-19-32)36(34,35)28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,28H,16-21H2,1H3,(H,30,31).
What are the key properties of N-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine?
N-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine has a molecular weight of 501.66 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylsulfonylpiperazin-1-yl)ethyl]-5-methyl-1,6-naphthyridin-2-amine is sourced from PubChem (CID 25121263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).