N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

C22H30N8OS — CID 123705796

IUPACN'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCN(CCN)Cc1cn(-c2coc(-c3[nH]ncc3CN(C)CCN)c2)nc1-c1cccs1
InChIInChI=1S/C22H30N8OS/c1-28(7-5-23)12-16-11-25-26-21(16)19-10-18(15-31-19)30-14-17(13-29(2)8-6-24)22(27-30)20-4-3-9-32-20/h3-4,9-11,14-15H,5-8,12-13,23-24H2,1-2H3,(H,25,26)
InChIKeyMIQLPDSTTRVYGU-UHFFFAOYSA-N
MW454.60 g/mol
LogP2.36
Rot. Bonds11

About N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine

N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 123705796) has the molecular formula C22H30N8OS and a molecular weight of 454.60 g/mol. Its IUPAC name is N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
PubChem CID123705796
Molecular FormulaC22H30N8OS
Molecular Weight454.60 g/mol
Exact Mass454.23
IUPAC NameN'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine
SMILESCN(CCN)Cc1cn(-c2coc(-c3[nH]ncc3CN(C)CCN)c2)nc1-c1cccs1
InChIInChI=1S/C22H30N8OS/c1-28(7-5-23)12-16-11-25-26-21(16)19-10-18(15-31-19)30-14-17(13-29(2)8-6-24)22(27-30)20-4-3-9-32-20/h3-4,9-11,14-15H,5-8,12-13,23-24H2,1-2H3,(H,25,26)
InChIKeyMIQLPDSTTRVYGU-UHFFFAOYSA-N
XLogP2.36
TPSA118.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine (CID 123705796) is N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is CN(CCN)Cc1cn(-c2coc(-c3[nH]ncc3CN(C)CCN)c2)nc1-c1cccs1.
What is the InChIKey of N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
The InChIKey is MIQLPDSTTRVYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8OS/c1-28(7-5-23)12-16-11-25-26-21(16)19-10-18(15-31-19)30-14-17(13-29(2)8-6-24)22(27-30)20-4-3-9-32-20/h3-4,9-11,14-15H,5-8,12-13,23-24H2,1-2H3,(H,25,26).
What are the key properties of N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine?
N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 454.60 g/mol, XLogP of 2.36, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-[5-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]furan-3-yl]-3-thiophen-2-ylpyrazol-4-yl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 123705796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).