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

C27H28ClFN6O2 — CID 42679116

IUPACN-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide
SMILESCOCc1nc(NC2CCC(NC(=O)c3cccc(F)c3)CC2)c2c(C)nn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C27H28ClFN6O2/c1-16-24-25(30-20-9-11-21(12-10-20)31-27(36)17-5-3-7-19(29)13-17)32-23(15-37-2)33-26(24)35(34-16)22-8-4-6-18(28)14-22/h3-8,13-14,20-21H,9-12,15H2,1-2H3,(H,31,36)(H,30,32,33)
InChIKeyHVRNZHKBTJJHRE-UHFFFAOYSA-N
MW523.01 g/mol
LogP5.22
Rot. Bonds7

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

N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide (PubChem CID 42679116) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide
PubChem CID42679116
Molecular FormulaC27H28ClFN6O2
Molecular Weight523.01 g/mol
Exact Mass522.19
IUPAC NameN-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide
SMILESCOCc1nc(NC2CCC(NC(=O)c3cccc(F)c3)CC2)c2c(C)nn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C27H28ClFN6O2/c1-16-24-25(30-20-9-11-21(12-10-20)31-27(36)17-5-3-7-19(29)13-17)32-23(15-37-2)33-26(24)35(34-16)22-8-4-6-18(28)14-22/h3-8,13-14,20-21H,9-12,15H2,1-2H3,(H,31,36)(H,30,32,33)
InChIKeyHVRNZHKBTJJHRE-UHFFFAOYSA-N
XLogP5.22
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.01
LogP ≤ 55.22
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]acetamide
CID 42679109
N-[4-[[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679304
N-[4-[[6-(methoxymethyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]cyclopentanecarboxamide
CID 42673553
N'-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 42671792
N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679259
1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea
CID 42679168
N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 42679723
N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
CID 42679153
[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-[2-[[1-(3-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
CID 42675604
N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42674125

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]-3-fluorobenzamide?
The IUPAC name of N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide (CID 42679116) is N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide?
The canonical SMILES for N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide is COCc1nc(NC2CCC(NC(=O)c3cccc(F)c3)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]-3-fluorobenzamide?
The InChIKey is HVRNZHKBTJJHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-16-24-25(30-20-9-11-21(12-10-20)31-27(36)17-5-3-7-19(29)13-17)32-23(15-37-2)33-26(24)35(34-16)22-8-4-6-18(28)14-22/h3-8,13-14,20-21H,9-12,15H2,1-2H3,(H,31,36)(H,30,32,33).
What are the key properties of N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide?
N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide has a molecular weight of 523.01 g/mol, XLogP of 5.22, 7 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]-3-fluorobenzamide is sourced from PubChem (CID 42679116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).