N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide

C21H29N7O2S — CID 53251158

IUPACN-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
SMILESCc1cc(C)nc(CNS(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)n1
InChIInChI=1S/C21H29N7O2S/c1-14-10-15(2)27-19(26-14)11-25-31(29,30)12-16-4-6-17(7-5-16)28(3)21-18-8-9-22-20(18)23-13-24-21/h8-10,13,16-17,25H,4-7,11-12H2,1-3H3,(H,22,23,24)
InChIKeyGVGUYCFNEJTZAW-UHFFFAOYSA-N
MW443.58 g/mol
LogP2.48
Rot. Bonds7

About N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide

N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide (PubChem CID 53251158) has the molecular formula C21H29N7O2S and a molecular weight of 443.58 g/mol. Its IUPAC name is N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
PubChem CID53251158
Molecular FormulaC21H29N7O2S
Molecular Weight443.58 g/mol
Exact Mass443.21
IUPAC NameN-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
SMILESCc1cc(C)nc(CNS(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)n1
InChIInChI=1S/C21H29N7O2S/c1-14-10-15(2)27-19(26-14)11-25-31(29,30)12-16-4-6-17(7-5-16)28(3)21-18-8-9-22-20(18)23-13-24-21/h8-10,13,16-17,25H,4-7,11-12H2,1-3H3,(H,22,23,24)
InChIKeyGVGUYCFNEJTZAW-UHFFFAOYSA-N
XLogP2.48
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-N-(pyridin-2-ylmethyl)methanesulfonamide
CID 123196791
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-[2-fluoro-2-(3-fluorophenyl)propyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53250202
N-(4-cyanophenyl)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 53250506
(3R,4R)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]pyrrolidine-3,4-diol
CID 51355382
N-methyl-N-[4-[[(4-methylphenyl)methylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 163826512
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidin-4-ol
CID 51354806
N-[4-[(benzylsulfonimidoyl)methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155042210
N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58533364
N-methyl-N-[4-[[2-(6-methyl-3-pyridinyl)ethylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155042204

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide (CID 53251158) is N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide is Cc1cc(C)nc(CNS(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)n1.
What is the InChIKey of N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
The InChIKey is GVGUYCFNEJTZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2S/c1-14-10-15(2)27-19(26-14)11-25-31(29,30)12-16-4-6-17(7-5-16)28(3)21-18-8-9-22-20(18)23-13-24-21/h8-10,13,16-17,25H,4-7,11-12H2,1-3H3,(H,22,23,24).
What are the key properties of N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide has a molecular weight of 443.58 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 53251158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).