1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea

C17H19ClN6OS — CID 87574348

IUPAC1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea
SMILESCNC(=O)N(S)c1ncnc2c1c(-c1ccc(Cl)cc1)nn2C(C)(C)C
InChIInChI=1S/C17H19ClN6OS/c1-17(2,3)24-15-12(13(22-24)10-5-7-11(18)8-6-10)14(20-9-21-15)23(26)16(25)19-4/h5-9,26H,1-4H3,(H,19,25)
InChIKeyOQUWQFYEHYSDPT-UHFFFAOYSA-N
MW390.90 g/mol
LogP3.89
Rot. Bonds2

About 1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea

1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea (PubChem CID 87574348) has the molecular formula C17H19ClN6OS and a molecular weight of 390.90 g/mol. Its IUPAC name is 1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea.

Molecular Properties

Compound Name1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea
PubChem CID87574348
Molecular FormulaC17H19ClN6OS
Molecular Weight390.90 g/mol
Exact Mass390.10
IUPAC Name1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea
SMILESCNC(=O)N(S)c1ncnc2c1c(-c1ccc(Cl)cc1)nn2C(C)(C)C
InChIInChI=1S/C17H19ClN6OS/c1-17(2,3)24-15-12(13(22-24)10-5-7-11(18)8-6-10)14(20-9-21-15)23(26)16(25)19-4/h5-9,26H,1-4H3,(H,19,25)
InChIKeyOQUWQFYEHYSDPT-UHFFFAOYSA-N
XLogP3.89
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea?
The IUPAC name of 1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea (CID 87574348) is 1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea.
What is the SMILES notation for 1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea?
The canonical SMILES for 1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea is CNC(=O)N(S)c1ncnc2c1c(-c1ccc(Cl)cc1)nn2C(C)(C)C.
What is the InChIKey of 1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea?
The InChIKey is OQUWQFYEHYSDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6OS/c1-17(2,3)24-15-12(13(22-24)10-5-7-11(18)8-6-10)14(20-9-21-15)23(26)16(25)19-4/h5-9,26H,1-4H3,(H,19,25).
What are the key properties of 1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea?
1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea has a molecular weight of 390.90 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methyl-1-sulfanylurea is sourced from PubChem (CID 87574348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).