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

C22H22N4OS — CID 44590564

IUPAC[7-[3-(3-methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
SMILESCC(C)CCNc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H22N4OS/c1-15(2)8-10-23-17-6-3-5-16(13-17)19-9-11-24-22-18(14-25-26(19)22)21(27)20-7-4-12-28-20/h3-7,9,11-15,23H,8,10H2,1-2H3
InChIKeyFMSHXKOPCHLAHZ-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.15
Rot. Bonds7

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

[7-[3-(3-methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone (PubChem CID 44590564) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is [7-[3-(3-methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[7-[3-(3-methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
PubChem CID44590564
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name[7-[3-(3-methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
SMILESCC(C)CCNc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C22H22N4OS/c1-15(2)8-10-23-17-6-3-5-16(13-17)19-9-11-24-22-18(14-25-26(19)22)21(27)20-7-4-12-28-20/h3-7,9,11-15,23H,8,10H2,1-2H3
InChIKeyFMSHXKOPCHLAHZ-UHFFFAOYSA-N
XLogP5.15
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-[3-(3-methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [7-[3-(3-methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone (CID 44590564) is [7-[3-(3-methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [7-[3-(3-methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [7-[3-(3-methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone is CC(C)CCNc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1.
What is the InChIKey of [7-[3-(3-methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
The InChIKey is FMSHXKOPCHLAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-15(2)8-10-23-17-6-3-5-16(13-17)19-9-11-24-22-18(14-25-26(19)22)21(27)20-7-4-12-28-20/h3-7,9,11-15,23H,8,10H2,1-2H3.
What are the key properties of [7-[3-(3-methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone?
[7-[3-(3-methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone has a molecular weight of 390.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-(3-methylbutylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 44590564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).