N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C24H32N4O2S — CID 58533364

IUPACN-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(CCCS(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)cc1
InChIInChI=1S/C24H32N4O2S/c1-18-5-7-19(8-6-18)4-3-15-31(29,30)16-20-9-11-21(12-10-20)28(2)24-22-13-14-25-23(22)26-17-27-24/h5-8,13-14,17,20-21H,3-4,9-12,15-16H2,1-2H3,(H,25,26,27)
InChIKeySHEFEDRVCQQOIJ-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.31
Rot. Bonds8

About N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58533364) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID58533364
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC NameN-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(CCCS(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)cc1
InChIInChI=1S/C24H32N4O2S/c1-18-5-7-19(8-6-18)4-3-15-31(29,30)16-20-9-11-21(12-10-20)28(2)24-22-13-14-25-23(22)26-17-27-24/h5-8,13-14,17,20-21H,3-4,9-12,15-16H2,1-2H3,(H,25,26,27)
InChIKeySHEFEDRVCQQOIJ-UHFFFAOYSA-N
XLogP4.31
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methylphenyl)ethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53250201
N-methyl-N-[4-[[(4-methylphenyl)methylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 163826512
N-methyl-N-[4-(4,5,5-trifluoropent-4-enylsulfonylmethyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58533352
N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155042204
N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868867
N-[4-[[S-(2-methoxyethyl)-N-methylsulfonimidoyl]methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155041953
N-cyclobutyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 59252667
N-methylidene-4-[2-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonylamino]ethyl]benzenesulfonamide
CID 123974641
N-[4-[(benzylsulfonimidoyl)methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155042210
(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
CID 51355382
4-[[N-methyl-S-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methyl]sulfonimidoyl]methyl]benzonitrile
CID 155042290
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
CID 51354806

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 58533364) is N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(CCCS(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)cc1.
What is the InChIKey of N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SHEFEDRVCQQOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-18-5-7-19(8-6-18)4-3-15-31(29,30)16-20-9-11-21(12-10-20)28(2)24-22-13-14-25-23(22)26-17-27-24/h5-8,13-14,17,20-21H,3-4,9-12,15-16H2,1-2H3,(H,25,26,27).
What are the key properties of N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 440.61 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58533364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).