N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide

C30H36N6O3 — CID 137176935

About N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide

N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 137176935) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide
• PubChem CID: 137176935
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4CCC(C(=O)Nc5ccccc5N)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C30H36N6O3/c1-4-8-24-26-27(36(3)35-24)30(38)34-28(33-26)21-17-20(15-16-25(21)39-5-2)18-11-13-19(14-12-18)29(37)32-23-10-7-6-9-22(23)31/h6-7,9-10,15-19H,4-5,8,11-14,31H2,1-3H3,(H,32,37)(H,33,34,38)
• InChIKey: IYECYYKFYPHZTE-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide (CID 137176935) is N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4CCC(C(=O)Nc5ccccc5N)CC4)ccc3OCC)nc12.

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

The InChIKey is IYECYYKFYPHZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-4-8-24-26-27(36(3)35-24)30(38)34-28(33-26)21-17-20(15-16-25(21)39-5-2)18-11-13-19(14-12-18)29(37)32-23-10-7-6-9-22(23)31/h6-7,9-10,15-19H,4-5,8,11-14,31H2,1-3H3,(H,32,37)(H,33,34,38).

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

N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 137176935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).