4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile

C18H18N6O2S — CID 134537156

IUPAC4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C18H18N6O2S/c1-23(18-16-6-8-20-17(16)21-12-22-18)14-7-9-24(11-14)27(25,26)15-4-2-13(10-19)3-5-15/h2-6,8,12,14H,7,9,11H2,1H3,(H,20,21,22)/t14-/m1/s1
InChIKeyTZFYOZLUAPIIJS-CQSZACIVSA-N
MW382.45 g/mol
LogP1.73
Rot. Bonds4

About 4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile

4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 134537156) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID134537156
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C18H18N6O2S/c1-23(18-16-6-8-20-17(16)21-12-22-18)14-7-9-24(11-14)27(25,26)15-4-2-13(10-19)3-5-15/h2-6,8,12,14H,7,9,11H2,1H3,(H,20,21,22)/t14-/m1/s1
InChIKeyTZFYOZLUAPIIJS-CQSZACIVSA-N
XLogP1.73
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 134537156) is 4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile is CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is TZFYOZLUAPIIJS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-23(18-16-6-8-20-17(16)21-12-22-18)14-7-9-24(11-14)27(25,26)15-4-2-13(10-19)3-5-15/h2-6,8,12,14H,7,9,11H2,1H3,(H,20,21,22)/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 382.45 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 134537156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).