4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide

C20H24N6O3S — CID 121353007

IUPAC4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCC[C@@H]1CN(c2ncnc3[nH]ccc23)C[C@@H](C)N1C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H24N6O3S/c1-3-15-11-25(19-17-8-9-22-18(17)23-12-24-19)10-13(2)26(15)20(27)14-4-6-16(7-5-14)30(21,28)29/h4-9,12-13,15H,3,10-11H2,1-2H3,(H2,21,28,29)(H,22,23,24)/t13-,15-/m1/s1
InChIKeyVBLNRUQWPRJQER-UKRRQHHQSA-N
MW428.52 g/mol
LogP1.73
Rot. Bonds4

About 4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide

4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 121353007) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID121353007
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCC[C@@H]1CN(c2ncnc3[nH]ccc23)C[C@@H](C)N1C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H24N6O3S/c1-3-15-11-25(19-17-8-9-22-18(17)23-12-24-19)10-13(2)26(15)20(27)14-4-6-16(7-5-14)30(21,28)29/h4-9,12-13,15H,3,10-11H2,1-2H3,(H2,21,28,29)(H,22,23,24)/t13-,15-/m1/s1
InChIKeyVBLNRUQWPRJQER-UKRRQHHQSA-N
XLogP1.73
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 66887998
phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 70808201
(3S,4S)-4-propyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 70787983
(2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol
CID 98774925
2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420
2,2-dimethyl-3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 66888322
tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate
CID 138989832
4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide
CID 57477508
oxolan-3-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 57477347
[4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 70808325
4-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 21062700
N-(2-methoxyethyl)-4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]benzenesulfonamide
CID 66653949

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide (CID 121353007) is 4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide is CC[C@@H]1CN(c2ncnc3[nH]ccc23)C[C@@H](C)N1C(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is VBLNRUQWPRJQER-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-3-15-11-25(19-17-8-9-22-18(17)23-12-24-19)10-13(2)26(15)20(27)14-4-6-16(7-5-14)30(21,28)29/h4-9,12-13,15H,3,10-11H2,1-2H3,(H2,21,28,29)(H,22,23,24)/t13-,15-/m1/s1.
What are the key properties of 4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide?
4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 428.52 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 121353007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).