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

C26H27ClN6O2 — CID 42674125

IUPACN-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
SMILESCOCc1nc(NC2CCC(NC(=O)c3ccccc3)CC2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C26H27ClN6O2/c1-35-16-23-31-24(20-15-28-33(25(20)32-23)22-10-6-5-9-21(22)27)29-18-11-13-19(14-12-18)30-26(34)17-7-3-2-4-8-17/h2-10,15,18-19H,11-14,16H2,1H3,(H,30,34)(H,29,31,32)
InChIKeyUERMUBWSPZDIOP-UHFFFAOYSA-N
MW491.00 g/mol
LogP4.77
Rot. Bonds7

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

N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide (PubChem CID 42674125) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
PubChem CID42674125
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC NameN-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
SMILESCOCc1nc(NC2CCC(NC(=O)c3ccccc3)CC2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C26H27ClN6O2/c1-35-16-23-31-24(20-15-28-33(25(20)32-23)22-10-6-5-9-21(22)27)29-18-11-13-19(14-12-18)30-26(34)17-7-3-2-4-8-17/h2-10,15,18-19H,11-14,16H2,1H3,(H,30,34)(H,29,31,32)
InChIKeyUERMUBWSPZDIOP-UHFFFAOYSA-N
XLogP4.77
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 54.77
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]propanamide
CID 42674124
N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679214
N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide
CID 42679216
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-[2-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 42674188
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-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 98345825
N-[4-[[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679304
1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 42673909
1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 42673922
N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide
CID 42673596

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]benzamide?
The IUPAC name of N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide (CID 42674125) is N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide is COCc1nc(NC2CCC(NC(=O)c3ccccc3)CC2)c2cnn(-c3ccccc3Cl)c2n1.
What is the InChIKey of N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide?
The InChIKey is UERMUBWSPZDIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-35-16-23-31-24(20-15-28-33(25(20)32-23)22-10-6-5-9-21(22)27)29-18-11-13-19(14-12-18)30-26(34)17-7-3-2-4-8-17/h2-10,15,18-19H,11-14,16H2,1H3,(H,30,34)(H,29,31,32).
What are the key properties of N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide?
N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide has a molecular weight of 491.00 g/mol, XLogP of 4.77, 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]benzamide is sourced from PubChem (CID 42674125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).