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

C18H18N6O2S — CID 134537056

IUPAC3-[(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)c2cccc(C#N)c2)C1
InChIInChI=1S/C18H18N6O2S/c1-23(18-16-5-7-20-17(16)21-12-22-18)14-6-8-24(11-14)27(25,26)15-4-2-3-13(9-15)10-19/h2-5,7,9,12,14H,6,8,11H2,1H3,(H,20,21,22)/t14-/m1/s1
InChIKeyUVNPHIFPRFEGCD-CQSZACIVSA-N
MW382.45 g/mol
LogP1.73
Rot. Bonds4

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

3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 134537056) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID134537056
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name3-[(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)c2cccc(C#N)c2)C1
InChIInChI=1S/C18H18N6O2S/c1-23(18-16-5-7-20-17(16)21-12-22-18)14-6-8-24(11-14)27(25,26)15-4-2-3-13(9-15)10-19/h2-5,7,9,12,14H,6,8,11H2,1H3,(H,20,21,22)/t14-/m1/s1
InChIKeyUVNPHIFPRFEGCD-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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Related Compounds

4-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide
CID 78324135
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N-(3-{[(5-Cyano-2-Phenyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl)amino]methyl}pyridin-2-Yl)-N-Methylmethanesulfonamide
CID 71277531
4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996169
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
N-[3-(benzenesulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868914
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 162653425
N-(2-(dimethylamino)ethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648887
N-(2-aminoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648890
4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 23648920
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648921

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 134537056) is 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[(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)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is UVNPHIFPRFEGCD-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-23(18-16-5-7-20-17(16)21-12-22-18)14-6-8-24(11-14)27(25,26)15-4-2-3-13(9-15)10-19/h2-5,7,9,12,14H,6,8,11H2,1H3,(H,20,21,22)/t14-/m1/s1.
What are the key properties of 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile?
3-[(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 3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 134537056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).