1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea

C71H63N19O6S3 — CID 160761108

IUPAC1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
SMILESCC(C)c1cccc(C(C)(C)NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C25H20N6O2S.C25H28N6OS.C21H15N7O3S/c32-25(29-18-9-11-21(12-10-18)33-20-7-2-1-3-8-20)30-19-6-4-5-17(13-19)15-34-24-22-14-28-31-23(22)26-16-27-24;1-16(2)18-8-6-9-19(12-18)25(3,4)30-24(32)29-20-10-5-7-17(11-20)14-33-23-21-13-28-31-22(21)26-15-27-23;29-18-14-5-4-13(7-15(14)19(30)27-18)26-21(31)25-12-3-1-2-11(6-12)9-32-20-16-8-24-28-17(16)22-10-23-20/h1-14,16H,15H2,(H2,29,30,32)(H,26,27,28,31);5-13,15-16H,14H2,1-4H3,(H2,29,30,32)(H,26,27,28,31);1-8,10H,9H2,(H2,25,26,31)(H,27,29,30)(H,22,23,24,28)
InChIKeyRYBRERDZPJXLNV-UHFFFAOYSA-N
MW1374.61 g/mol
LogP15.08
Rot. Bonds19

About 1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea

1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea (PubChem CID 160761108) has the molecular formula C71H63N19O6S3 and a molecular weight of 1374.61 g/mol. Its IUPAC name is 1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
PubChem CID160761108
Molecular FormulaC71H63N19O6S3
Molecular Weight1374.61 g/mol
Exact Mass1373.44
IUPAC Name1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
SMILESCC(C)c1cccc(C(C)(C)NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)Nc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C25H20N6O2S.C25H28N6OS.C21H15N7O3S/c32-25(29-18-9-11-21(12-10-18)33-20-7-2-1-3-8-20)30-19-6-4-5-17(13-19)15-34-24-22-14-28-31-23(22)26-16-27-24;1-16(2)18-8-6-9-19(12-18)25(3,4)30-24(32)29-20-10-5-7-17(11-20)14-33-23-21-13-28-31-22(21)26-15-27-23;29-18-14-5-4-13(7-15(14)19(30)27-18)26-21(31)25-12-3-1-2-11(6-12)9-32-20-16-8-24-28-17(16)22-10-23-20/h1-14,16H,15H2,(H2,29,30,32)(H,26,27,28,31);5-13,15-16H,14H2,1-4H3,(H2,29,30,32)(H,26,27,28,31);1-8,10H,9H2,(H2,25,26,31)(H,27,29,30)(H,22,23,24,28)
InChIKeyRYBRERDZPJXLNV-UHFFFAOYSA-N
XLogP15.08
TPSA342.17 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001374.61
LogP ≤ 515.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea with MolForge

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Related Compounds

N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 158538320
N-(4-phenylmethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597677
N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597696
N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597717
N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 158318071
N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 158335272
N-(3-benzylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(3-phenoxyphenyl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 159297320
(E)-3-(3-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-7-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]tricyclo[5.3.0.01,3]dec-5-ene-9-carboxamide
CID 159459715
N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 159609171
3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiophene-2-carboxamide
CID 159696422
N-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4,6-dimethyl-2-pyridinyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[(2-methoxyphenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 159979549
N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-butan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 160109757

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea (CID 160761108) is 1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea is CC(C)c1cccc(C(C)(C)NC(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)Nc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea?
The InChIKey is RYBRERDZPJXLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2S.C25H28N6OS.C21H15N7O3S/c32-25(29-18-9-11-21(12-10-18)33-20-7-2-1-3-8-20)30-19-6-4-5-17(13-19)15-34-24-22-14-28-31-23(22)26-16-27-24;1-16(2)18-8-6-9-19(12-18)25(3,4)30-24(32)29-20-10-5-7-17(11-20)14-33-23-21-13-28-31-22(21)26-15-27-23;29-18-14-5-4-13(7-15(14)19(30)27-18)26-21(31)25-12-3-1-2-11(6-12)9-32-20-16-8-24-28-17(16)22-10-23-20/h1-14,16H,15H2,(H2,29,30,32)(H,26,27,28,31);5-13,15-16H,14H2,1-4H3,(H2,29,30,32)(H,26,27,28,31);1-8,10H,9H2,(H2,25,26,31)(H,27,29,30)(H,22,23,24,28).
What are the key properties of 1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea?
1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea has a molecular weight of 1374.61 g/mol, XLogP of 15.08, 19 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxoisoindol-5-yl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(4-phenoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[2-(3-propan-2-ylphenyl)propan-2-yl]-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 160761108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).