[7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone

C23H24N4OS — CID 44590590

IUPAC[7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
SMILESCC(C)(C)CCNc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C23H24N4OS/c1-23(2,3)10-12-24-17-7-4-6-16(14-17)19-9-11-25-22-18(15-26-27(19)22)21(28)20-8-5-13-29-20/h4-9,11,13-15,24H,10,12H2,1-3H3
InChIKeyAFXMTOJLLUZDIJ-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.54
Rot. Bonds6

About [7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone

[7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone (PubChem CID 44590590) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is [7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
PubChem CID44590590
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name[7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
SMILESCC(C)(C)CCNc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C23H24N4OS/c1-23(2,3)10-12-24-17-7-4-6-16(14-17)19-9-11-25-22-18(15-26-27(19)22)21(28)20-8-5-13-29-20/h4-9,11,13-15,24H,10,12H2,1-3H3
InChIKeyAFXMTOJLLUZDIJ-UHFFFAOYSA-N
XLogP5.54
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone (CID 44590590) is [7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone is CC(C)(C)CCNc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1.
What is the InChIKey of [7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The InChIKey is AFXMTOJLLUZDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-23(2,3)10-12-24-17-7-4-6-16(14-17)19-9-11-25-22-18(15-26-27(19)22)21(28)20-8-5-13-29-20/h4-9,11,13-15,24H,10,12H2,1-3H3.
What are the key properties of [7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
[7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone has a molecular weight of 404.54 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(3,3-dimethylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 44590590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).