3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid

C18H16N6OS — CID 86580353

IUPAC3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid
SMILESN#Cc1c(-c2cccc(C(=O)S)c2)[nH]c2nc(N)nc(N3CCCC3)c12
InChIInChI=1S/C18H16N6OS/c19-9-12-13-15(22-18(20)23-16(13)24-6-1-2-7-24)21-14(12)10-4-3-5-11(8-10)17(25)26/h3-5,8H,1-2,6-7H2,(H,25,26)(H3,20,21,22,23)
InChIKeyZGNDBHKCAORMQY-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.75
Rot. Bonds3

About 3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid

3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid (PubChem CID 86580353) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid.

Molecular Properties

Compound Name3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid
PubChem CID86580353
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid
SMILESN#Cc1c(-c2cccc(C(=O)S)c2)[nH]c2nc(N)nc(N3CCCC3)c12
InChIInChI=1S/C18H16N6OS/c19-9-12-13-15(22-18(20)23-16(13)24-6-1-2-7-24)21-14(12)10-4-3-5-11(8-10)17(25)26/h3-5,8H,1-2,6-7H2,(H,25,26)(H3,20,21,22,23)
InChIKeyZGNDBHKCAORMQY-UHFFFAOYSA-N
XLogP2.75
TPSA111.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid?
The IUPAC name of 3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid (CID 86580353) is 3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid.
What is the SMILES notation for 3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid?
The canonical SMILES for 3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid is N#Cc1c(-c2cccc(C(=O)S)c2)[nH]c2nc(N)nc(N3CCCC3)c12.
What is the InChIKey of 3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid?
The InChIKey is ZGNDBHKCAORMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c19-9-12-13-15(22-18(20)23-16(13)24-6-1-2-7-24)21-14(12)10-4-3-5-11(8-10)17(25)26/h3-5,8H,1-2,6-7H2,(H,25,26)(H3,20,21,22,23).
What are the key properties of 3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid?
3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid has a molecular weight of 364.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid is sourced from PubChem (CID 86580353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).