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

C33H38N10O5S — CID 137176961

About 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]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 137176961) has the molecular formula C33H38N10O5S and a molecular weight of 686.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137176961
• Molecular Formula: C33H38N10O5S
• Molecular Weight: 686.80 g/mol
• Exact Mass: 686.27
• IUPAC Name: 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
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ncc(C(=O)Nc6ccccc6N)cn5)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C33H38N10O5S/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/h6-7,9-12,17-19,21,41H,4-5,8,13-16,34H2,1-3H3,(H,37,44)(H,38,39,45)
• InChIKey: UJTDYMFNFPVWBH-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.80
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 137176961) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC4CCN(c5ncc(C(=O)Nc6ccccc6N)cn5)CC4)ccc3OCC)nc12.

What is the InChIKey of 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?

The InChIKey is UJTDYMFNFPVWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N10O5S/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/h6-7,9-12,17-19,21,41H,4-5,8,13-16,34H2,1-3H3,(H,37,44)(H,38,39,45).

What are the key properties of 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]sulfonylamino]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 686.80 g/mol, XLogP of 3.25, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137176961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).