1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea

C20H18N6OS2 — CID 20597204

IUPAC1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
SMILESCSc1ccc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1
InChIInChI=1S/C20H18N6OS2/c1-28-16-7-5-14(6-8-16)24-20(27)25-15-4-2-3-13(9-15)11-29-19-17-10-23-26-18(17)21-12-22-19/h2-10,12H,11H2,1H3,(H2,24,25,27)(H,21,22,23,26)
InChIKeySONQRRAEAYIWBL-UHFFFAOYSA-N
MW422.54 g/mol
LogP5.01
Rot. Bonds6

About 1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea

1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea (PubChem CID 20597204) has the molecular formula C20H18N6OS2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
PubChem CID20597204
Molecular FormulaC20H18N6OS2
Molecular Weight422.54 g/mol
Exact Mass422.10
IUPAC Name1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
SMILESCSc1ccc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1
InChIInChI=1S/C20H18N6OS2/c1-28-16-7-5-14(6-8-16)24-20(27)25-15-4-2-3-13(9-15)11-29-19-17-10-23-26-18(17)21-12-22-19/h2-10,12H,11H2,1H3,(H2,24,25,27)(H,21,22,23,26)
InChIKeySONQRRAEAYIWBL-UHFFFAOYSA-N
XLogP5.01
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-hydroxy-3-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
CID 59101461
4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
CID 20597468
2,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 20597257
1-(3,5-dimethoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(3,4-dimethylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 160759594
6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide
CID 20597525
5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide
CID 91535383
(1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59101466
2,3-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597246
N-(4-propylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597722
N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10201187
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 20597669
N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597649

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea (CID 20597204) is 1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea is CSc1ccc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea?
The InChIKey is SONQRRAEAYIWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS2/c1-28-16-7-5-14(6-8-16)24-20(27)25-15-4-2-3-13(9-15)11-29-19-17-10-23-26-18(17)21-12-22-19/h2-10,12H,11H2,1H3,(H2,24,25,27)(H,21,22,23,26).
What are the key properties of 1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea?
1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea has a molecular weight of 422.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 20597204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).