2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide

C20H23FN6S — CID 139455205

IUPAC2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide
SMILESCCCc1ccc(F)cc1C1CCCN1c1ccn2nc(N)c(C(N)=S)c2n1
InChIInChI=1S/C20H23FN6S/c1-2-4-12-6-7-13(21)11-14(12)15-5-3-9-26(15)16-8-10-27-20(24-16)17(19(23)28)18(22)25-27/h6-8,10-11,15H,2-5,9H2,1H3,(H2,22,25)(H2,23,28)
InChIKeyVBOMLDIGVNAHCJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.38
Rot. Bonds5

About 2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide

2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide (PubChem CID 139455205) has the molecular formula C20H23FN6S and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide.

Molecular Properties

Compound Name2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide
PubChem CID139455205
Molecular FormulaC20H23FN6S
Molecular Weight398.51 g/mol
Exact Mass398.17
IUPAC Name2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide
SMILESCCCc1ccc(F)cc1C1CCCN1c1ccn2nc(N)c(C(N)=S)c2n1
InChIInChI=1S/C20H23FN6S/c1-2-4-12-6-7-13(21)11-14(12)15-5-3-9-26(15)16-8-10-27-20(24-16)17(19(23)28)18(22)25-27/h6-8,10-11,15H,2-5,9H2,1H3,(H2,22,25)(H2,23,28)
InChIKeyVBOMLDIGVNAHCJ-UHFFFAOYSA-N
XLogP3.38
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-thiazole-4-carboxylate
CID 139455188
2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139449662
fluoro 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 166763914
ethyl 5-[(2R)-2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]-2-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 139455204
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(ethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449700
2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139449642
2-amino-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134480328
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449703
3-[4-[(E)-4-[2-[1-[2-amino-3-(4-methyl-1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]-4-fluorophenyl]but-3-enyl]-1,3-oxazol-2-yl]-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 166763848
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134480598
5-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139449663
2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-c]pyrimidine-3-carboxylic acid
CID 146257068

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
The IUPAC name of 2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide (CID 139455205) is 2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide.
What is the SMILES notation for 2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
The canonical SMILES for 2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide is CCCc1ccc(F)cc1C1CCCN1c1ccn2nc(N)c(C(N)=S)c2n1.
What is the InChIKey of 2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
The InChIKey is VBOMLDIGVNAHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6S/c1-2-4-12-6-7-13(21)11-14(12)15-5-3-9-26(15)16-8-10-27-20(24-16)17(19(23)28)18(22)25-27/h6-8,10-11,15H,2-5,9H2,1H3,(H2,22,25)(H2,23,28).
What are the key properties of 2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide?
2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide has a molecular weight of 398.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(5-fluoro-2-propylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbothioamide is sourced from PubChem (CID 139455205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).