1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide

C81H74Cl2N22O8S4 — CID 160797750

About 1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide

1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide (PubChem CID 160797750) has the molecular formula C81H74Cl2N22O8S4 and a molecular weight of 1682.80 g/mol. Its IUPAC name is 1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide
• PubChem CID: 160797750
• Molecular Formula: C81H74Cl2N22O8S4
• Molecular Weight: 1682.80 g/mol
• Exact Mass: 1680.43
• IUPAC Name: 1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide
• SMILES: CC(=O)N1CCC(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)CC1.CN1C(=O)c2ccc(C(=O)Nc3cccc(CSc4ncnc5[nH]ncc45)c3)cc2C1=O.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C1CCCCCC1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cc(Cl)c(O)c(Cl)c1
• InChI: InChI=1S/C22H16N6O3S.C20H22N6O2S.C20H23N5OS.C19H13Cl2N5O2S/c1-28-21(30)15-6-5-13(8-16(15)22(28)31)19(29)26-14-4-2-3-12(7-14)10-32-20-17-9-25-27-18(17)23-11-24-20;1-13(27)26-7-5-15(6-8-26)19(28)24-16-4-2-3-14(9-16)11-29-20-17-10-23-25-18(17)21-12-22-20;26-19(15-7-3-1-2-4-8-15)24-16-9-5-6-14(10-16)12-27-20-17-11-23-25-18(17)21-13-22-20;20-14-5-11(6-15(21)16(14)27)18(28)25-12-3-1-2-10(4-12)8-29-19-13-7-24-26-17(13)22-9-23-19/h2-9,11H,10H2,1H3,(H,26,29)(H,23,24,25,27);2-4,9-10,12,15H,5-8,11H2,1H3,(H,24,28)(H,21,22,23,25);5-6,9-11,13,15H,1-4,7-8,12H2,(H,24,26)(H,21,22,23,25);1-7,9,27H,8H2,(H,25,28)(H,22,23,24,26)
• InChIKey: SCQUZTWXZNZJOO-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 412.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1682.80
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide?

The IUPAC name of 1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide (CID 160797750) is 1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide.

What is the SMILES notation for 1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide?

The canonical SMILES for 1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide is CC(=O)N1CCC(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)CC1.CN1C(=O)c2ccc(C(=O)Nc3cccc(CSc4ncnc5[nH]ncc45)c3)cc2C1=O.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C1CCCCCC1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cc(Cl)c(O)c(Cl)c1.

What is the InChIKey of 1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide?

The InChIKey is SCQUZTWXZNZJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O3S.C20H22N6O2S.C20H23N5OS.C19H13Cl2N5O2S/c1-28-21(30)15-6-5-13(8-16(15)22(28)31)19(29)26-14-4-2-3-12(7-14)10-32-20-17-9-25-27-18(17)23-11-24-20;1-13(27)26-7-5-15(6-8-26)19(28)24-16-4-2-3-14(9-16)11-29-20-17-10-23-25-18(17)21-12-22-20;26-19(15-7-3-1-2-4-8-15)24-16-9-5-6-14(10-16)12-27-20-17-11-23-25-18(17)21-13-22-20;20-14-5-11(6-15(21)16(14)27)18(28)25-12-3-1-2-10(4-12)8-29-19-13-7-24-26-17(13)22-9-23-19/h2-9,11H,10H2,1H3,(H,26,29)(H,23,24,25,27);2-4,9-10,12,15H,5-8,11H2,1H3,(H,24,28)(H,21,22,23,25);5-6,9-11,13,15H,1-4,7-8,12H2,(H,24,26)(H,21,22,23,25);1-7,9,27H,8H2,(H,25,28)(H,22,23,24,26).

What are the key properties of 1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide?

1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide has a molecular weight of 1682.80 g/mol, XLogP of 15.43, 20 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]piperidine-4-carboxamide;3,5-dichloro-4-hydroxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-1,3-dioxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]isoindole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cycloheptanecarboxamide is sourced from PubChem (CID 160797750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).