N-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine

C28H28N4O2S — CID 5329451

IUPACN-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine
SMILESCOCCN(CCOc1ccc(-c2cnc3c(-c4ccsc4)cnn3c2)cc1)Cc1ccccc1
InChIInChI=1S/C28H28N4O2S/c1-33-14-12-31(19-22-5-3-2-4-6-22)13-15-34-26-9-7-23(8-10-26)25-17-29-28-27(18-30-32(28)20-25)24-11-16-35-21-24/h2-11,16-18,20-21H,12-15,19H2,1H3
InChIKeySYXUIDNWCZVPRH-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.65
Rot. Bonds11

About N-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine

N-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine (PubChem CID 5329451) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is N-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine
PubChem CID5329451
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC NameN-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine
SMILESCOCCN(CCOc1ccc(-c2cnc3c(-c4ccsc4)cnn3c2)cc1)Cc1ccccc1
InChIInChI=1S/C28H28N4O2S/c1-33-14-12-31(19-22-5-3-2-4-6-22)13-15-34-26-9-7-23(8-10-26)25-17-29-28-27(18-30-32(28)20-25)24-11-16-35-21-24/h2-11,16-18,20-21H,12-15,19H2,1H3
InChIKeySYXUIDNWCZVPRH-UHFFFAOYSA-N
XLogP5.65
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine?
The IUPAC name of N-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine (CID 5329451) is N-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine.
What is the SMILES notation for N-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine?
The canonical SMILES for N-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine is COCCN(CCOc1ccc(-c2cnc3c(-c4ccsc4)cnn3c2)cc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine?
The InChIKey is SYXUIDNWCZVPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-33-14-12-31(19-22-5-3-2-4-6-22)13-15-34-26-9-7-23(8-10-26)25-17-29-28-27(18-30-32(28)20-25)24-11-16-35-21-24/h2-11,16-18,20-21H,12-15,19H2,1H3.
What are the key properties of N-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine?
N-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine has a molecular weight of 484.63 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methoxy-N-[2-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]ethanamine is sourced from PubChem (CID 5329451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).