(3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide

C16H21N7O2S — CID 78324438

IUPAC(3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)N2CC[C@@H](C#N)C2)C1
InChIInChI=1S/C16H21N7O2S/c1-22(16-14-2-4-18-15(14)19-10-20-16)13-6-12(7-13)21-26(24,25)23-5-3-11(8-17)9-23/h2,4,10-13,21H,3,5-7,9H2,1H3,(H,18,19,20)/t11-,12?,13?/m0/s1
InChIKeyUYSGAWMQMRAGJH-HIFPTAJRSA-N
MW375.46 g/mol
LogP0.60
Rot. Bonds5

About (3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide

(3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide (PubChem CID 78324438) has the molecular formula C16H21N7O2S and a molecular weight of 375.46 g/mol. Its IUPAC name is (3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide
PubChem CID78324438
Molecular FormulaC16H21N7O2S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC Name(3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)N2CC[C@@H](C#N)C2)C1
InChIInChI=1S/C16H21N7O2S/c1-22(16-14-2-4-18-15(14)19-10-20-16)13-6-12(7-13)21-26(24,25)23-5-3-11(8-17)9-23/h2,4,10-13,21H,3,5-7,9H2,1H3,(H,18,19,20)/t11-,12?,13?/m0/s1
InChIKeyUYSGAWMQMRAGJH-HIFPTAJRSA-N
XLogP0.60
TPSA118.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,5S)-1-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-3-azabicyclo[3.2.0]hept-6-ene-3-sulfonamide
CID 130451619
1-cyclopropyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]azetidine-3-sulfonamide
CID 78324434
N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537152
N-(1-ethylsulfonylpyrrolidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537153
4-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 134537159
N-[1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537045
N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160618729
3-(2-cyanoethyl)-3-methyl-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]cyclobutane-1-sulfonamide
CID 137383955
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile
CID 135191130
1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 75630720
(3R,4S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]piperidine-3,4-diol
CID 51354807

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide?
The IUPAC name of (3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide (CID 78324438) is (3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for (3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide is CN(c1ncnc2[nH]ccc12)C1CC(NS(=O)(=O)N2CC[C@@H](C#N)C2)C1.
What is the InChIKey of (3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide?
The InChIKey is UYSGAWMQMRAGJH-HIFPTAJRSA-N. The full InChI is InChI=1S/C16H21N7O2S/c1-22(16-14-2-4-18-15(14)19-10-20-16)13-6-12(7-13)21-26(24,25)23-5-3-11(8-17)9-23/h2,4,10-13,21H,3,5-7,9H2,1H3,(H,18,19,20)/t11-,12?,13?/m0/s1.
What are the key properties of (3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide?
(3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide has a molecular weight of 375.46 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 78324438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).