N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide

C20H22Cl2N6O — CID 71222908

IUPACN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H22Cl2N6O/c21-14-5-6-15(17(22)11-14)20(29)26-18-16-12-25-28(19(16)24-13-23-18)10-9-27-7-3-1-2-4-8-27/h5-6,11-13H,1-4,7-10H2,(H,23,24,26,29)
InChIKeyFMTYEEHAIYQMLT-UHFFFAOYSA-N
MW433.34 g/mol
LogP4.26
Rot. Bonds5

About N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide

N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide (PubChem CID 71222908) has the molecular formula C20H22Cl2N6O and a molecular weight of 433.34 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide
PubChem CID71222908
Molecular FormulaC20H22Cl2N6O
Molecular Weight433.34 g/mol
Exact Mass432.12
IUPAC NameN-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide
SMILESO=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H22Cl2N6O/c21-14-5-6-15(17(22)11-14)20(29)26-18-16-12-25-28(19(16)24-13-23-18)10-9-27-7-3-1-2-4-8-27/h5-6,11-13H,1-4,7-10H2,(H,23,24,26,29)
InChIKeyFMTYEEHAIYQMLT-UHFFFAOYSA-N
XLogP4.26
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide (CID 71222908) is N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide is O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide?
The InChIKey is FMTYEEHAIYQMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6O/c21-14-5-6-15(17(22)11-14)20(29)26-18-16-12-25-28(19(16)24-13-23-18)10-9-27-7-3-1-2-4-8-27/h5-6,11-13H,1-4,7-10H2,(H,23,24,26,29).
What are the key properties of N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide?
N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide has a molecular weight of 433.34 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azepan-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 71222908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).