N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide

C22H27ClN6O2 — CID 42679109

IUPACN-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCOCc1nc(NC2CCC(NC(C)=O)CC2)c2c(C)nn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C22H27ClN6O2/c1-13-20-21(25-17-9-7-16(8-10-17)24-14(2)30)26-19(12-31-3)27-22(20)29(28-13)18-6-4-5-15(23)11-18/h4-6,11,16-17H,7-10,12H2,1-3H3,(H,24,30)(H,25,26,27)
InChIKeyARLMFUCIJUGWJA-UHFFFAOYSA-N
MW442.95 g/mol
LogP3.78
Rot. Bonds6

About N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide

N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide (PubChem CID 42679109) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
PubChem CID42679109
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC NameN-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
SMILESCOCc1nc(NC2CCC(NC(C)=O)CC2)c2c(C)nn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C22H27ClN6O2/c1-13-20-21(25-17-9-7-16(8-10-17)24-14(2)30)26-19(12-31-3)27-22(20)29(28-13)18-6-4-5-15(23)11-18/h4-6,11,16-17H,7-10,12H2,1-3H3,(H,24,30)(H,25,26,27)
InChIKeyARLMFUCIJUGWJA-UHFFFAOYSA-N
XLogP3.78
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide
CID 42679116
N-[4-[[6-(methoxymethyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide
CID 42673553
N-[4-[[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679304
N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 42671792
1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea
CID 42679168
[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 42679131
[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 42679144
N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-methylpropanamide
CID 42679253
(2-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42679125
N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679259
(4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42679146
N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
CID 42679153

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide (CID 42679109) is N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide is COCc1nc(NC2CCC(NC(C)=O)CC2)c2c(C)nn(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
The InChIKey is ARLMFUCIJUGWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-13-20-21(25-17-9-7-16(8-10-17)24-14(2)30)26-19(12-31-3)27-22(20)29(28-13)18-6-4-5-15(23)11-18/h4-6,11,16-17H,7-10,12H2,1-3H3,(H,24,30)(H,25,26,27).
What are the key properties of N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide?
N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide has a molecular weight of 442.95 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 42679109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).