2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

C18H18N6O2S — CID 78320357

IUPAC2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cc(C#N)ccn2)C1
InChIInChI=1S/C18H18N6O2S/c1-24(18-15-3-5-21-17(15)22-11-23-18)14-6-13(7-14)10-27(25,26)16-8-12(9-19)2-4-20-16/h2-5,8,11,13-14H,6-7,10H2,1H3,(H,21,22,23)
InChIKeyISQGUVXYSCPBBI-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.91
Rot. Bonds5

About 2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (PubChem CID 78320357) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
PubChem CID78320357
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cc(C#N)ccn2)C1
InChIInChI=1S/C18H18N6O2S/c1-24(18-15-3-5-21-17(15)22-11-23-18)14-6-13(7-14)10-27(25,26)16-8-12(9-19)2-4-20-16/h2-5,8,11,13-14H,6-7,10H2,1H3,(H,21,22,23)
InChIKeyISQGUVXYSCPBBI-UHFFFAOYSA-N
XLogP1.91
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (CID 78320357) is 2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cc(C#N)ccn2)C1.
What is the InChIKey of 2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The InChIKey is ISQGUVXYSCPBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-24(18-15-3-5-21-17(15)22-11-23-18)14-6-13(7-14)10-27(25,26)16-8-12(9-19)2-4-20-16/h2-5,8,11,13-14H,6-7,10H2,1H3,(H,21,22,23).
What are the key properties of 2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile has a molecular weight of 382.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is sourced from PubChem (CID 78320357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).