5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide

C63H56N18O8S4 — CID 162250957

IUPAC5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OCC)c1OCC.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cc(CO)on1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1snnc1-c1ccccc1
InChIInChI=1S/C25H27N5O4S.C21H15N7OS2.C17H14N6O3S/c1-4-32-20-11-17(12-21(33-5-2)22(20)34-6-3)24(31)29-18-9-7-8-16(10-18)14-35-25-19-13-28-30-23(19)26-15-27-25;29-20(18-17(26-28-31-18)14-6-2-1-3-7-14)25-15-8-4-5-13(9-15)11-30-21-16-10-24-27-19(16)22-12-23-21;24-7-12-5-14(23-26-12)16(25)21-11-3-1-2-10(4-11)8-27-17-13-6-20-22-15(13)18-9-19-17/h7-13,15H,4-6,14H2,1-3H3,(H,29,31)(H,26,27,28,30);1-10,12H,11H2,(H,25,29)(H,22,23,24,27);1-6,9,24H,7-8H2,(H,21,25)(H,18,19,20,22)
InChIKeyZXZFMKCLEMFMEQ-UHFFFAOYSA-N
MW1321.53 g/mol
LogP11.89
Rot. Bonds23

About 5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide

5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 162250957) has the molecular formula C63H56N18O8S4 and a molecular weight of 1321.53 g/mol. Its IUPAC name is 5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
PubChem CID162250957
Molecular FormulaC63H56N18O8S4
Molecular Weight1321.53 g/mol
Exact Mass1320.34
IUPAC Name5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OCC)c1OCC.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cc(CO)on1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1snnc1-c1ccccc1
InChIInChI=1S/C25H27N5O4S.C21H15N7OS2.C17H14N6O3S/c1-4-32-20-11-17(12-21(33-5-2)22(20)34-6-3)24(31)29-18-9-7-8-16(10-18)14-35-25-19-13-28-30-23(19)26-15-27-25;29-20(18-17(26-28-31-18)14-6-2-1-3-7-14)25-15-8-4-5-13(9-15)11-30-21-16-10-24-27-19(16)22-12-23-21;24-7-12-5-14(23-26-12)16(25)21-11-3-1-2-10(4-11)8-27-17-13-6-20-22-15(13)18-9-19-17/h7-13,15H,4-6,14H2,1-3H3,(H,29,31)(H,26,27,28,30);1-10,12H,11H2,(H,25,29)(H,22,23,24,27);1-6,9,24H,7-8H2,(H,21,25)(H,18,19,20,22)
InChIKeyZXZFMKCLEMFMEQ-UHFFFAOYSA-N
XLogP11.89
TPSA350.41 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001321.53
LogP ≤ 511.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze 5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide (CID 162250957) is 5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is CCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc(OCC)c1OCC.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cc(CO)on1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1snnc1-c1ccccc1.
What is the InChIKey of 5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is ZXZFMKCLEMFMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S.C21H15N7OS2.C17H14N6O3S/c1-4-32-20-11-17(12-21(33-5-2)22(20)34-6-3)24(31)29-18-9-7-8-16(10-18)14-35-25-19-13-28-30-23(19)26-15-27-25;29-20(18-17(26-28-31-18)14-6-2-1-3-7-14)25-15-8-4-5-13(9-15)11-30-21-16-10-24-27-19(16)22-12-23-21;24-7-12-5-14(23-26-12)16(25)21-11-3-1-2-10(4-11)8-27-17-13-6-20-22-15(13)18-9-19-17/h7-13,15H,4-6,14H2,1-3H3,(H,29,31)(H,26,27,28,30);1-10,12H,11H2,(H,25,29)(H,22,23,24,27);1-6,9,24H,7-8H2,(H,21,25)(H,18,19,20,22).
What are the key properties of 5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide?
5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide has a molecular weight of 1321.53 g/mol, XLogP of 11.89, 23 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 162250957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).