N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide

C26H26ClFN6O — CID 42672659

IUPACN-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide
SMILESCc1nc(NC2CCC(NC(=O)c3ccccc3F)CC2)c2c(C)nn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C26H26ClFN6O/c1-15-23-24(29-16(2)30-25(23)34(33-15)22-10-6-4-8-20(22)27)31-17-11-13-18(14-12-17)32-26(35)19-7-3-5-9-21(19)28/h3-10,17-18H,11-14H2,1-2H3,(H,32,35)(H,29,30,31)
InChIKeyCLKYEMMZATZQNP-UHFFFAOYSA-N
MW492.99 g/mol
LogP5.38
Rot. Bonds5

About N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide

N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide (PubChem CID 42672659) has the molecular formula C26H26ClFN6O and a molecular weight of 492.99 g/mol. Its IUPAC name is N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide
PubChem CID42672659
Molecular FormulaC26H26ClFN6O
Molecular Weight492.99 g/mol
Exact Mass492.18
IUPAC NameN-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide
SMILESCc1nc(NC2CCC(NC(=O)c3ccccc3F)CC2)c2c(C)nn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C26H26ClFN6O/c1-15-23-24(29-16(2)30-25(23)34(33-15)22-10-6-4-8-20(22)27)31-17-11-13-18(14-12-17)32-26(35)19-7-3-5-9-21(19)28/h3-10,17-18H,11-14H2,1-2H3,(H,32,35)(H,29,30,31)
InChIKeyCLKYEMMZATZQNP-UHFFFAOYSA-N
XLogP5.38
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide with MolForge

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Related Compounds

[4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 42672676
N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 42679723
4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide
CID 42679070
1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863988
N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679259
N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide
CID 42679116
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863964
N-[4-[[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679304
methyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 25247734
1-(2-chlorophenyl)-3,6-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863946
N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679214
[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 20863971

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide (CID 42672659) is N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide is Cc1nc(NC2CCC(NC(=O)c3ccccc3F)CC2)c2c(C)nn(-c3ccccc3Cl)c2n1.
What is the InChIKey of N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide?
The InChIKey is CLKYEMMZATZQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O/c1-15-23-24(29-16(2)30-25(23)34(33-15)22-10-6-4-8-20(22)27)31-17-11-13-18(14-12-17)32-26(35)19-7-3-5-9-21(19)28/h3-10,17-18H,11-14H2,1-2H3,(H,32,35)(H,29,30,31).
What are the key properties of N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide?
N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide has a molecular weight of 492.99 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide is sourced from PubChem (CID 42672659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).