N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide

C28H34N6O2S — CID 42679799

IUPACN-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCCc1nc(NC2CCC(NS(=O)(=O)c3ccc(C)cc3)CC2)c2c(C)nn(-c3ccccc3C)c2n1
InChIInChI=1S/C28H34N6O2S/c1-5-25-30-27(26-20(4)32-34(28(26)31-25)24-9-7-6-8-19(24)3)29-21-12-14-22(15-13-21)33-37(35,36)23-16-10-18(2)11-17-23/h6-11,16-17,21-22,33H,5,12-15H2,1-4H3,(H,29,30,31)
InChIKeyAKOBGNRHFTWMPQ-UHFFFAOYSA-N
MW518.69 g/mol
LogP5.00
Rot. Bonds7

About N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide

N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 42679799) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide
PubChem CID42679799
Molecular FormulaC28H34N6O2S
Molecular Weight518.69 g/mol
Exact Mass518.25
IUPAC NameN-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide
SMILESCCc1nc(NC2CCC(NS(=O)(=O)c3ccc(C)cc3)CC2)c2c(C)nn(-c3ccccc3C)c2n1
InChIInChI=1S/C28H34N6O2S/c1-5-25-30-27(26-20(4)32-34(28(26)31-25)24-9-7-6-8-19(24)3)29-21-12-14-22(15-13-21)33-37(35,36)23-16-10-18(2)11-17-23/h6-11,16-17,21-22,33H,5,12-15H2,1-4H3,(H,29,30,31)
InChIKeyAKOBGNRHFTWMPQ-UHFFFAOYSA-N
XLogP5.00
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide (CID 42679799) is N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide is CCc1nc(NC2CCC(NS(=O)(=O)c3ccc(C)cc3)CC2)c2c(C)nn(-c3ccccc3C)c2n1.
What is the InChIKey of N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is AKOBGNRHFTWMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-5-25-30-27(26-20(4)32-34(28(26)31-25)24-9-7-6-8-19(24)3)29-21-12-14-22(15-13-21)33-37(35,36)23-16-10-18(2)11-17-23/h6-11,16-17,21-22,33H,5,12-15H2,1-4H3,(H,29,30,31).
What are the key properties of N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide?
N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 518.69 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-ethyl-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 42679799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).