[3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol

C26H28N4O3S — CID 86706954

IUPAC[3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(CO)c3)c3c(N4CCC[C@H](C)C4)ncnc32)cc1
InChIInChI=1S/C26H28N4O3S/c1-18-8-10-22(11-9-18)34(32,33)30-15-23(21-7-3-6-20(13-21)16-31)24-25(27-17-28-26(24)30)29-12-4-5-19(2)14-29/h3,6-11,13,15,17,19,31H,4-5,12,14,16H2,1-2H3/t19-/m0/s1
InChIKeyNQQQLNQSORSJDK-IBGZPJMESA-N
MW476.60 g/mol
LogP4.37
Rot. Bonds5

About [3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol

[3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol (PubChem CID 86706954) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is [3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol
PubChem CID86706954
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name[3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(CO)c3)c3c(N4CCC[C@H](C)C4)ncnc32)cc1
InChIInChI=1S/C26H28N4O3S/c1-18-8-10-22(11-9-18)34(32,33)30-15-23(21-7-3-6-20(13-21)16-31)24-25(27-17-28-26(24)30)29-12-4-5-19(2)14-29/h3,6-11,13,15,17,19,31H,4-5,12,14,16H2,1-2H3/t19-/m0/s1
InChIKeyNQQQLNQSORSJDK-IBGZPJMESA-N
XLogP4.37
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3-chloro-4-methylphenyl)-4-(3-methylpiperidin-1-yl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4282190
N-benzyl-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-amine
CID 67066703
3-[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 118190143
tert-butyl 4-[5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580382
4-fluoro-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 146169459
6-[7-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]quinoline
CID 168773594
methyl 1-[5-cyclopropyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxylate
CID 175580443
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
tert-butyl (2S)-4-[5-(2-fluorophenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580335
4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine
CID 27290260
tert-butyl N-[(3R)-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 129395712
(3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide
CID 41111633

Frequently Asked Questions

What is the IUPAC name of [3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol?
The IUPAC name of [3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol (CID 86706954) is [3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol.
What is the SMILES notation for [3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol?
The canonical SMILES for [3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(CO)c3)c3c(N4CCC[C@H](C)C4)ncnc32)cc1.
What is the InChIKey of [3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol?
The InChIKey is NQQQLNQSORSJDK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-18-8-10-22(11-9-18)34(32,33)30-15-23(21-7-3-6-20(13-21)16-31)24-25(27-17-28-26(24)30)29-12-4-5-19(2)14-29/h3,6-11,13,15,17,19,31H,4-5,12,14,16H2,1-2H3/t19-/m0/s1.
What are the key properties of [3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol?
[3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol has a molecular weight of 476.60 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanol is sourced from PubChem (CID 86706954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).