N-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide

C23H23ClN6O2 — CID 42675604

IUPACN-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCNc2nc(C)nc3c2c(C)nn3-c2cccc(Cl)c2)c1
InChIInChI=1S/C23H23ClN6O2/c1-14-20-21(25-10-11-26-23(31)16-6-4-9-19(12-16)32-3)27-15(2)28-22(20)30(29-14)18-8-5-7-17(24)13-18/h4-9,12-13H,10-11H2,1-3H3,(H,26,31)(H,25,27,28)
InChIKeyJUBYUESWGDJAEX-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.94
Rot. Bonds7

About N-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide

N-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide (PubChem CID 42675604) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is N-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
PubChem CID42675604
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC NameN-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCNc2nc(C)nc3c2c(C)nn3-c2cccc(Cl)c2)c1
InChIInChI=1S/C23H23ClN6O2/c1-14-20-21(25-10-11-26-23(31)16-6-4-9-19(12-16)32-3)27-15(2)28-22(20)30(29-14)18-8-5-7-17(24)13-18/h4-9,12-13H,10-11H2,1-3H3,(H,26,31)(H,25,27,28)
InChIKeyJUBYUESWGDJAEX-UHFFFAOYSA-N
XLogP3.94
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide (CID 42675604) is N-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCNc2nc(C)nc3c2c(C)nn3-c2cccc(Cl)c2)c1.
What is the InChIKey of N-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide?
The InChIKey is JUBYUESWGDJAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c1-14-20-21(25-10-11-26-23(31)16-6-4-9-19(12-16)32-3)27-15(2)28-22(20)30(29-14)18-8-5-7-17(24)13-18/h4-9,12-13H,10-11H2,1-3H3,(H,26,31)(H,25,27,28).
What are the key properties of N-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide?
N-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide has a molecular weight of 450.93 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 42675604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).