N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide

C22H27ClN6O2 — CID 42674124

IUPACN-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(Nc2nc(COC)nc3c2cnn3-c2ccccc2Cl)CC1
InChIInChI=1S/C22H27ClN6O2/c1-3-20(30)25-14-8-10-15(11-9-14)26-21-16-12-24-29(18-7-5-4-6-17(18)23)22(16)28-19(27-21)13-31-2/h4-7,12,14-15H,3,8-11,13H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyMSDLSKUPDAQORB-UHFFFAOYSA-N
MW442.95 g/mol
LogP3.86
Rot. Bonds7

About N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide

N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide (PubChem CID 42674124) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
PubChem CID42674124
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC NameN-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(Nc2nc(COC)nc3c2cnn3-c2ccccc2Cl)CC1
InChIInChI=1S/C22H27ClN6O2/c1-3-20(30)25-14-8-10-15(11-9-14)26-21-16-12-24-29(18-7-5-4-6-17(18)23)22(16)28-19(27-21)13-31-2/h4-7,12,14-15H,3,8-11,13H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyMSDLSKUPDAQORB-UHFFFAOYSA-N
XLogP3.86
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42674125
N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide
CID 93140963
N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 42674102
N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679214
N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 93140948
N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 93140949
N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide
CID 42679216
1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 42673909
N-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 42674188
1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 42673922
N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 98345825
[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42673911

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide?
The IUPAC name of N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide (CID 42674124) is N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide is CCC(=O)NC1CCC(Nc2nc(COC)nc3c2cnn3-c2ccccc2Cl)CC1.
What is the InChIKey of N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide?
The InChIKey is MSDLSKUPDAQORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-3-20(30)25-14-8-10-15(11-9-14)26-21-16-12-24-29(18-7-5-4-6-17(18)23)22(16)28-19(27-21)13-31-2/h4-7,12,14-15H,3,8-11,13H2,1-2H3,(H,25,30)(H,26,27,28).
What are the key properties of N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide?
N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide has a molecular weight of 442.95 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide is sourced from PubChem (CID 42674124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).