2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H18N6OS2 — CID 139228922

IUPAC2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1c(Nc2ccccc2)nn2c(-c3ccsc3)ccnc12
InChIInChI=1S/C26H18N6OS2/c33-25(30-26-29-20(16-35-26)17-7-3-1-4-8-17)22-23(28-19-9-5-2-6-10-19)31-32-21(11-13-27-24(22)32)18-12-14-34-15-18/h1-16H,(H,28,31)(H,29,30,33)
InChIKeyPUFUSUTVFAPZGM-UHFFFAOYSA-N
MW494.61 g/mol
LogP6.58
Rot. Bonds6

About 2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139228922) has the molecular formula C26H18N6OS2 and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID139228922
Molecular FormulaC26H18N6OS2
Molecular Weight494.61 g/mol
Exact Mass494.10
IUPAC Name2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1c(Nc2ccccc2)nn2c(-c3ccsc3)ccnc12
InChIInChI=1S/C26H18N6OS2/c33-25(30-26-29-20(16-35-26)17-7-3-1-4-8-17)22-23(28-19-9-5-2-6-10-19)31-32-21(11-13-27-24(22)32)18-12-14-34-15-18/h1-16H,(H,28,31)(H,29,30,33)
InChIKeyPUFUSUTVFAPZGM-UHFFFAOYSA-N
XLogP6.58
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139228922) is 2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1nc(-c2ccccc2)cs1)c1c(Nc2ccccc2)nn2c(-c3ccsc3)ccnc12.
What is the InChIKey of 2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PUFUSUTVFAPZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6OS2/c33-25(30-26-29-20(16-35-26)17-7-3-1-4-8-17)22-23(28-19-9-5-2-6-10-19)31-32-21(11-13-27-24(22)32)18-12-14-34-15-18/h1-16H,(H,28,31)(H,29,30,33).
What are the key properties of 2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 494.61 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(4-phenyl-1,3-thiazol-2-yl)-7-thiophen-3-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139228922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).