N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

C97H108N26O15S3 — CID 159561588

About N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 159561588) has the molecular formula C97H108N26O15S3 and a molecular weight of 1974.30 g/mol. Its IUPAC name is N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 159561588
• Molecular Formula: C97H108N26O15S3
• Molecular Weight: 1974.30 g/mol
• Exact Mass: 1972.76
• IUPAC Name: N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ncc(C(=O)Nc6ccccc6N)cn5)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ncc(C(=O)Nc6ccccc6N)cn5)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCc4ccc(C(=O)Cc5ccccc5N)cc4)ccc3OCC)nc12
• InChI: InChI=1S/C33H38N10O5S.C32H36N10O5S.C32H34N6O5S/c1-4-8-26-28-29(42(3)40-26)32(45)39-30(38-28)23-17-22(11-12-27(23)48-5-2)49(46,47)41-21-13-15-43(16-14-21)33-35-18-20(19-36-33)31(44)37-25-10-7-6-9-24(25)34;1-4-8-25-27-28(40(3)39-25)31(44)38-29(37-27)22-17-21(11-12-26(22)47-5-2)48(45,46)42-15-13-41(14-16-42)32-34-18-20(19-35-32)30(43)36-24-10-7-6-9-23(24)33;1-4-8-26-29-30(38(3)37-26)32(40)36-31(35-29)24-18-23(15-16-28(24)43-5-2)44(41,42)34-19-20-11-13-21(14-12-20)27(39)17-22-9-6-7-10-25(22)33/h6-7,9-12,17-19,21,41H,4-5,8,13-16,34H2,1-3H3,(H,37,44)(H,38,39,45);6-7,9-12,17-19H,4-5,8,13-16,33H2,1-3H3,(H,36,43)(H,37,38,44);6-7,9-16,18,34H,4-5,8,17,19,33H2,1-3H3,(H,35,36,40)
• InChIKey: MGRMSLJADPNRRX-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 559.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1974.30
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (CID 159561588) is N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ncc(C(=O)Nc6ccccc6N)cn5)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ncc(C(=O)Nc6ccccc6N)cn5)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCc4ccc(C(=O)Cc5ccccc5N)cc4)ccc3OCC)nc12.

What is the InChIKey of N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is MGRMSLJADPNRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N10O5S.C32H36N10O5S.C32H34N6O5S/c1-4-8-26-28-29(42(3)40-26)32(45)39-30(38-28)23-17-22(11-12-27(23)48-5-2)49(46,47)41-21-13-15-43(16-14-21)33-35-18-20(19-36-33)31(44)37-25-10-7-6-9-24(25)34;1-4-8-25-27-28(40(3)39-25)31(44)38-29(37-27)22-17-21(11-12-26(22)47-5-2)48(45,46)42-15-13-41(14-16-42)32-34-18-20(19-35-32)30(43)36-24-10-7-6-9-23(24)33;1-4-8-26-29-30(38(3)37-26)32(40)36-31(35-29)24-18-23(15-16-28(24)43-5-2)44(41,42)34-19-20-11-13-21(14-12-20)27(39)17-22-9-6-7-10-25(22)33/h6-7,9-12,17-19,21,41H,4-5,8,13-16,34H2,1-3H3,(H,37,44)(H,38,39,45);6-7,9-12,17-19H,4-5,8,13-16,33H2,1-3H3,(H,36,43)(H,37,38,44);6-7,9-16,18,34H,4-5,8,17,19,33H2,1-3H3,(H,35,36,40).

What are the key properties of N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 1974.30 g/mol, XLogP of 10.22, 33 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide;N-(2-aminophenyl)-2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide;N-(2-aminophenyl)-2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 159561588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).