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

C29H33N5O2S — CID 25120918

IUPACN-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine
SMILESCc1nccc2nc(NCCN3CCN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC3)ccc12
InChIInChI=1S/C29H33N5O2S/c1-23-26-12-13-29(32-28(26)14-15-30-23)31-16-17-33-18-20-34(21-19-33)37(35,36)22-27(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,27H,16-22H2,1H3,(H,31,32)
InChIKeyUTYJYMDJHYIKJJ-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.13
Rot. Bonds9

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

N-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine (PubChem CID 25120918) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine.

Molecular Properties

Compound NameN-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine
PubChem CID25120918
Molecular FormulaC29H33N5O2S
Molecular Weight515.68 g/mol
Exact Mass515.24
IUPAC NameN-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine
SMILESCc1nccc2nc(NCCN3CCN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC3)ccc12
InChIInChI=1S/C29H33N5O2S/c1-23-26-12-13-29(32-28(26)14-15-30-23)31-16-17-33-18-20-34(21-19-33)37(35,36)22-27(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,27H,16-22H2,1H3,(H,31,32)
InChIKeyUTYJYMDJHYIKJJ-UHFFFAOYSA-N
XLogP4.13
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine?
The IUPAC name of N-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine (CID 25120918) is N-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine.
What is the SMILES notation for N-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine?
The canonical SMILES for N-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine is Cc1nccc2nc(NCCN3CCN(S(=O)(=O)CC(c4ccccc4)c4ccccc4)CC3)ccc12.
What is the InChIKey of N-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine?
The InChIKey is UTYJYMDJHYIKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2S/c1-23-26-12-13-29(32-28(26)14-15-30-23)31-16-17-33-18-20-34(21-19-33)37(35,36)22-27(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-15,27H,16-22H2,1H3,(H,31,32).
What are the key properties of N-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine?
N-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine has a molecular weight of 515.68 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,2-diphenylethylsulfonyl)piperazin-1-yl]ethyl]-5-methyl-1,6-naphthyridin-2-amine is sourced from PubChem (CID 25120918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).