N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

C22H29N5O2S — CID 58526539

IUPACN-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCN1CC[C@@H](C)C(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H29N5O2S/c1-5-26-12-10-17(3)20(14-26)25(4)21-19-11-13-27(22(19)24-15-23-21)30(28,29)18-8-6-16(2)7-9-18/h6-9,11,13,15,17,20H,5,10,12,14H2,1-4H3/t17-,20?/m1/s1
InChIKeyVWFHHERVTCITJV-DIAVIDTQSA-N
MW427.57 g/mol
LogP3.14
Rot. Bonds5

About N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 58526539) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID58526539
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC NameN-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCN1CC[C@@H](C)C(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H29N5O2S/c1-5-26-12-10-17(3)20(14-26)25(4)21-19-11-13-27(22(19)24-15-23-21)30(28,29)18-8-6-16(2)7-9-18/h6-9,11,13,15,17,20H,5,10,12,14H2,1-4H3/t17-,20?/m1/s1
InChIKeyVWFHHERVTCITJV-DIAVIDTQSA-N
XLogP3.14
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 144656856
[3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonic acid
CID 76743942
N-methyl-N-(3-methylcyclobutyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;zinc
CID 139484459
N-methyl-1-[(1R,3S)-3-methyl-4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67074549
(3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 175380444
N-[3-(iodomethyl)cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118868826
[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 86731132
[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid
CID 66636508
1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid
CID 122432520
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
CID 67516049
N-[3-[(4,4-difluoropiperidin-1-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 86731135
methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate
CID 122432273

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (CID 58526539) is N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is CCN1CC[C@@H](C)C(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VWFHHERVTCITJV-DIAVIDTQSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-5-26-12-10-17(3)20(14-26)25(4)21-19-11-13-27(22(19)24-15-23-21)30(28,29)18-8-6-16(2)7-9-18/h6-9,11,13,15,17,20H,5,10,12,14H2,1-4H3/t17-,20?/m1/s1.
What are the key properties of N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 427.57 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58526539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).