N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine

C25H27N5O2S — CID 67066703

IUPACN-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(NCc5ccccc5)C4)ncnc32)cc1
InChIInChI=1S/C25H27N5O2S/c1-19-9-11-22(12-10-19)33(31,32)30-15-13-23-24(27-18-28-25(23)30)29-14-5-8-21(17-29)26-16-20-6-3-2-4-7-20/h2-4,6-7,9-13,15,18,21,26H,5,8,14,16-17H2,1H3
InChIKeyKXFJULNSZFLGOY-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.74
Rot. Bonds6

About N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine

N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine (PubChem CID 67066703) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine.

Molecular Properties

Compound NameN-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine
PubChem CID67066703
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC NameN-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(NCc5ccccc5)C4)ncnc32)cc1
InChIInChI=1S/C25H27N5O2S/c1-19-9-11-22(12-10-19)33(31,32)30-15-13-23-24(27-18-28-25(23)30)29-14-5-8-21(17-29)26-16-20-6-3-2-4-7-20/h2-4,6-7,9-13,15,18,21,26H,5,8,14,16-17H2,1H3
InChIKeyKXFJULNSZFLGOY-UHFFFAOYSA-N
XLogP3.74
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 129395712
benzyl (3R)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118906723
N-benzyl-1-(4-methylphenyl)piperidin-3-amine
CID 83993791
N-[(3R)-1-benzyl-4-methylpiperidin-3-yl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 144656856
1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid
CID 122432520
2-(2-fluoroanilino)-1-[3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 118890657
methyl 4-[[1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]amino]butanoate
CID 122432273
1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-piperidin-1-ylsulfonylanilino)ethanone
CID 118890516
benzyl 3-[10-(4-methylphenyl)sulfonyl-4,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl]piperidine-1-carboxylate
CID 70983409
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
4-chloro-7-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolo[2,3-d]pyrimidine
CID 175673414
benzyl N-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate
CID 86731120

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine?
The IUPAC name of N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine (CID 67066703) is N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine.
What is the SMILES notation for N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine?
The canonical SMILES for N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine is Cc1ccc(S(=O)(=O)n2ccc3c(N4CCCC(NCc5ccccc5)C4)ncnc32)cc1.
What is the InChIKey of N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine?
The InChIKey is KXFJULNSZFLGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-19-9-11-22(12-10-19)33(31,32)30-15-13-23-24(27-18-28-25(23)30)29-14-5-8-21(17-29)26-16-20-6-3-2-4-7-20/h2-4,6-7,9-13,15,18,21,26H,5,8,14,16-17H2,1H3.
What are the key properties of N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine?
N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine has a molecular weight of 461.59 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine is sourced from PubChem (CID 67066703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).