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

C22H22N6O4S — CID 20597344

IUPAC1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC
InChIInChI=1S/C22H22N6O4S/c1-30-17-8-15(9-18(31-2)19(17)32-3)27-22(29)26-14-6-4-5-13(7-14)11-33-21-16-10-25-28-20(16)23-12-24-21/h4-10,12H,11H2,1-3H3,(H2,26,27,29)(H,23,24,25,28)
InChIKeyIQENGIZUXMNCPI-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.32
Rot. Bonds8

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

1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 20597344) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID20597344
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC
InChIInChI=1S/C22H22N6O4S/c1-30-17-8-15(9-18(31-2)19(17)32-3)27-22(29)26-14-6-4-5-13(7-14)11-33-21-16-10-25-28-20(16)23-12-24-21/h4-10,12H,11H2,1-3H3,(H2,26,27,29)(H,23,24,25,28)
InChIKeyIQENGIZUXMNCPI-UHFFFAOYSA-N
XLogP4.32
TPSA123.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 20597344) is 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC.
What is the InChIKey of 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is IQENGIZUXMNCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c1-30-17-8-15(9-18(31-2)19(17)32-3)27-22(29)26-14-6-4-5-13(7-14)11-33-21-16-10-25-28-20(16)23-12-24-21/h4-10,12H,11H2,1-3H3,(H2,26,27,29)(H,23,24,25,28).
What are the key properties of 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 466.52 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 20597344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).