N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C59H45Br2N15O5S3 — CID 159515298

About N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 159515298) has the molecular formula C59H45Br2N15O5S3 and a molecular weight of 1300.12 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
• PubChem CID: 159515298
• Molecular Formula: C59H45Br2N15O5S3
• Molecular Weight: 1300.12 g/mol
• Exact Mass: 1297.13
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
• SMILES: Cc1c(Br)cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1Br.O=C(Nc1ccc2c(c1)OCO2)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1ccccc1)c1cccc(CSc2ncnc3[nH]ncc23)c1
• InChI: InChI=1S/C20H15Br2N5OS.C20H15N5O3S.C19H15N5OS/c1-11-16(21)6-14(7-17(11)22)26-19(28)13-4-2-3-12(5-13)9-29-20-15-8-25-27-18(15)23-10-24-20;26-19(24-14-4-5-16-17(7-14)28-11-27-16)13-3-1-2-12(6-13)9-29-20-15-8-23-25-18(15)21-10-22-20;25-18(23-15-7-2-1-3-8-15)14-6-4-5-13(9-14)11-26-19-16-10-22-24-17(16)20-12-21-19/h2-8,10H,9H2,1H3,(H,26,28)(H,23,24,25,27);1-8,10H,9,11H2,(H,24,26)(H,21,22,23,25);1-10,12H,11H2,(H,23,25)(H,20,21,22,24)
• InChIKey: MBCQBHSWCQTONT-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 269.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1300.12
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 159515298) is N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is Cc1c(Br)cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1Br.O=C(Nc1ccc2c(c1)OCO2)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1ccccc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?

The InChIKey is MBCQBHSWCQTONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2N5OS.C20H15N5O3S.C19H15N5OS/c1-11-16(21)6-14(7-17(11)22)26-19(28)13-4-2-3-12(5-13)9-29-20-15-8-25-27-18(15)23-10-24-20;26-19(24-14-4-5-16-17(7-14)28-11-27-16)13-3-1-2-12(6-13)9-29-20-15-8-23-25-18(15)21-10-22-20;25-18(23-15-7-2-1-3-8-15)14-6-4-5-13(9-14)11-26-19-16-10-22-24-17(16)20-12-21-19/h2-8,10H,9H2,1H3,(H,26,28)(H,23,24,25,27);1-8,10H,9,11H2,(H,24,26)(H,21,22,23,25);1-10,12H,11H2,(H,23,25)(H,20,21,22,24).

What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?

N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 1300.12 g/mol, XLogP of 13.25, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 159515298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).