4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide

C23H20Cl2N6O — CID 42674096

IUPAC4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide
SMILESO=C(NCCNc1nc(C2CC2)nc2c1cnn2-c1cccc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2N6O/c24-16-8-6-15(7-9-16)23(32)27-11-10-26-21-19-13-28-31(18-3-1-2-17(25)12-18)22(19)30-20(29-21)14-4-5-14/h1-3,6-9,12-14H,4-5,10-11H2,(H,27,32)(H,26,29,30)
InChIKeyBTSXNXLHIACEBP-UHFFFAOYSA-N
MW467.36 g/mol
LogP4.84
Rot. Bonds7

About 4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide

4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 42674096) has the molecular formula C23H20Cl2N6O and a molecular weight of 467.36 g/mol. Its IUPAC name is 4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID42674096
Molecular FormulaC23H20Cl2N6O
Molecular Weight467.36 g/mol
Exact Mass466.11
IUPAC Name4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide
SMILESO=C(NCCNc1nc(C2CC2)nc2c1cnn2-c1cccc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C23H20Cl2N6O/c24-16-8-6-15(7-9-16)23(32)27-11-10-26-21-19-13-28-31(18-3-1-2-17(25)12-18)22(19)30-20(29-21)14-4-5-14/h1-3,6-9,12-14H,4-5,10-11H2,(H,27,32)(H,26,29,30)
InChIKeyBTSXNXLHIACEBP-UHFFFAOYSA-N
XLogP4.84
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 42674099
N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 42674102
N-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-chlorobenzamide
CID 93140882
N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
CID 42679153
N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide
CID 42673596
4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 42673770
N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 42679920
N-[2-[(2-cyclopropylquinazolin-4-yl)amino]ethyl]-4-fluorobenzamide
CID 42809176
N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 42673714
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide
CID 42673952
4-chloro-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604008
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide
CID 42673958

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide (CID 42674096) is 4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide is O=C(NCCNc1nc(C2CC2)nc2c1cnn2-c1cccc(Cl)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is BTSXNXLHIACEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O/c24-16-8-6-15(7-9-16)23(32)27-11-10-26-21-19-13-28-31(18-3-1-2-17(25)12-18)22(19)30-20(29-21)14-4-5-14/h1-3,6-9,12-14H,4-5,10-11H2,(H,27,32)(H,26,29,30).
What are the key properties of 4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide?
4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 467.36 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 42674096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).