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

C64H62N18O8S3 — CID 160759594

IUPAC1-(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
SMILESCOc1cc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1.COc1cc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC.Cc1ccc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1C
InChIInChI=1S/C22H22N6O4S.C21H20N6O3S.C21H20N6OS/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;1-29-16-7-15(8-17(9-16)30-2)26-21(28)25-14-5-3-4-13(6-14)11-31-20-18-10-24-27-19(18)22-12-23-20;1-13-6-7-17(8-14(13)2)26-21(28)25-16-5-3-4-15(9-16)11-29-20-18-10-24-27-19(18)22-12-23-20/h4-10,12H,11H2,1-3H3,(H2,26,27,29)(H,23,24,25,28);3-10,12H,11H2,1-2H3,(H2,25,26,28)(H,22,23,24,27);3-10,12H,11H2,1-2H3,(H2,25,26,28)(H,22,23,24,27)
InChIKeyRXWPYHNVIDKBMU-UHFFFAOYSA-N
MW1307.52 g/mol
LogP13.53
Rot. Bonds20

About 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

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 (PubChem CID 160759594) has the molecular formula C64H62N18O8S3 and a molecular weight of 1307.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID160759594
Molecular FormulaC64H62N18O8S3
Molecular Weight1307.52 g/mol
Exact Mass1306.42
IUPAC Name1-(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
SMILESCOc1cc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1.COc1cc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC.Cc1ccc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1C
InChIInChI=1S/C22H22N6O4S.C21H20N6O3S.C21H20N6OS/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;1-29-16-7-15(8-17(9-16)30-2)26-21(28)25-14-5-3-4-13(6-14)11-31-20-18-10-24-27-19(18)22-12-23-20;1-13-6-7-17(8-14(13)2)26-21(28)25-16-5-3-4-15(9-16)11-29-20-18-10-24-27-19(18)22-12-23-20/h4-10,12H,11H2,1-3H3,(H2,26,27,29)(H,23,24,25,28);3-10,12H,11H2,1-2H3,(H2,25,26,28)(H,22,23,24,27);3-10,12H,11H2,1-2H3,(H2,25,26,28)(H,22,23,24,27)
InChIKeyRXWPYHNVIDKBMU-UHFFFAOYSA-N
XLogP13.53
TPSA332.92 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001307.52
LogP ≤ 513.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Analyze 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 with MolForge

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Related Compounds

2,3-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597246
1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
CID 20597204
5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide
CID 20597505
4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
CID 20597468
(2R)-2-hydroxy-3-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]butanamide
CID 59101461
2,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 20597257
5-methyl-3-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-2-carboxamide
CID 91535383
N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10201187
N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597649
3-piperidin-1-yl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]propanamide
CID 20597334
(1S,4S)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59101466
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CID 161016941

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1.COc1cc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OC)c1OC.Cc1ccc(NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1C.
What is the InChIKey of 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?
The InChIKey is RXWPYHNVIDKBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S.C21H20N6O3S.C21H20N6OS/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;1-29-16-7-15(8-17(9-16)30-2)26-21(28)25-14-5-3-4-13(6-14)11-31-20-18-10-24-27-19(18)22-12-23-20;1-13-6-7-17(8-14(13)2)26-21(28)25-16-5-3-4-15(9-16)11-29-20-18-10-24-27-19(18)22-12-23-20/h4-10,12H,11H2,1-3H3,(H2,26,27,29)(H,23,24,25,28);3-10,12H,11H2,1-2H3,(H2,25,26,28)(H,22,23,24,27);3-10,12H,11H2,1-2H3,(H2,25,26,28)(H,22,23,24,27).
What are the key properties of 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?
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 has a molecular weight of 1307.52 g/mol, XLogP of 13.53, 20 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160759594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).