1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid

C20H23N5O4S — CID 122432520

IUPAC1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)N4CCCC(C(=O)O)C4)ncnc32)cc1
InChIInChI=1S/C20H23N5O4S/c1-14-5-7-16(8-6-14)30(28,29)25-11-9-17-18(21-13-22-19(17)25)23(2)24-10-3-4-15(12-24)20(26)27/h5-9,11,13,15H,3-4,10,12H2,1-2H3,(H,26,27)
InChIKeyOEEFHNJJDSUASZ-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.12
Rot. Bonds5

About 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid

1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid (PubChem CID 122432520) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid
PubChem CID122432520
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)N4CCCC(C(=O)O)C4)ncnc32)cc1
InChIInChI=1S/C20H23N5O4S/c1-14-5-7-16(8-6-14)30(28,29)25-11-9-17-18(21-13-22-19(17)25)23(2)24-10-3-4-15(12-24)20(26)27/h5-9,11,13,15H,3-4,10,12H2,1-2H3,(H,26,27)
InChIKeyOEEFHNJJDSUASZ-UHFFFAOYSA-N
XLogP2.12
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]-3-methylsulfanylpropan-1-one
CID 158785189
methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate
CID 122432273
[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 86731132
N-methyl-N-(3-methylcyclobutyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;zinc
CID 139484459
(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-[(4R)-1-ethyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 58526539
N-[3-(iodomethyl)cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118868826
tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-propylamino]piperidine-1-carboxylate
CID 67516049
[4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methanesulfinic acid
CID 66636508
N-[(3R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 144656856
tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 129395712
N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine
CID 67066703

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid?
The IUPAC name of 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid (CID 122432520) is 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)N4CCCC(C(=O)O)C4)ncnc32)cc1.
What is the InChIKey of 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid?
The InChIKey is OEEFHNJJDSUASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-14-5-7-16(8-6-14)30(28,29)25-11-9-17-18(21-13-22-19(17)25)23(2)24-10-3-4-15(12-24)20(26)27/h5-9,11,13,15H,3-4,10,12H2,1-2H3,(H,26,27).
What are the key properties of 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid?
1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid has a molecular weight of 429.50 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 122432520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).