2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C25H26N6O5 — CID 162668193

IUPAC2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2nc(C)nc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H26N6O5/c1-15-22-24(31(30-15)18-9-7-6-8-10-18)27-16(2)28-25(22)36-14-21(32)29-26-13-17-11-19(33-3)23(35-5)20(12-17)34-4/h6-13H,14H2,1-5H3,(H,29,32)/b26-13+
InChIKeySCJAFDTZIMGDML-LGJNPRDNSA-N
MW490.52 g/mol
LogP2.99
Rot. Bonds9

About 2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 162668193) has the molecular formula C25H26N6O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID162668193
Molecular FormulaC25H26N6O5
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC Name2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2nc(C)nc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H26N6O5/c1-15-22-24(31(30-15)18-9-7-6-8-10-18)27-16(2)28-25(22)36-14-21(32)29-26-13-17-11-19(33-3)23(35-5)20(12-17)34-4/h6-13H,14H2,1-5H3,(H,29,32)/b26-13+
InChIKeySCJAFDTZIMGDML-LGJNPRDNSA-N
XLogP2.99
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 162668193) is 2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)COc2nc(C)nc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is SCJAFDTZIMGDML-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H26N6O5/c1-15-22-24(31(30-15)18-9-7-6-8-10-18)27-16(2)28-25(22)36-14-21(32)29-26-13-17-11-19(33-3)23(35-5)20(12-17)34-4/h6-13H,14H2,1-5H3,(H,29,32)/b26-13+.
What are the key properties of 2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 490.52 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 162668193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).