3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

C47H43N13O4S2 — CID 167637146

IUPAC3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
SMILESCc1nccc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)n1.Cc1nccc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1
InChIInChI=1S/C24H22N6O2S.C23H21N7O2S/c1-15-26-8-6-22(29-15)21-13-28-24-20(5-7-27-24)23(21)30-18-9-17(10-18)14-33(31,32)19-4-2-3-16(11-19)12-25;1-14-25-7-4-20(29-14)19-12-28-23-18(3-6-27-23)22(19)30-17-8-16(9-17)13-33(31,32)21-10-15(11-24)2-5-26-21/h2-8,11,13,17-18H,9-10,14H2,1H3,(H2,27,28,30);2-7,10,12,16-17H,8-9,13H2,1H3,(H2,27,28,30)
InChIKeyOQGJBQRQZWMENA-UHFFFAOYSA-N
MW918.08 g/mol
LogP7.12
Rot. Bonds12

About 3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (PubChem CID 167637146) has the molecular formula C47H43N13O4S2 and a molecular weight of 918.08 g/mol. Its IUPAC name is 3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
PubChem CID167637146
Molecular FormulaC47H43N13O4S2
Molecular Weight918.08 g/mol
Exact Mass917.30
IUPAC Name3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
SMILESCc1nccc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)n1.Cc1nccc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1
InChIInChI=1S/C24H22N6O2S.C23H21N7O2S/c1-15-26-8-6-22(29-15)21-13-28-24-20(5-7-27-24)23(21)30-18-9-17(10-18)14-33(31,32)19-4-2-3-16(11-19)12-25;1-14-25-7-4-20(29-14)19-12-28-23-18(3-6-27-23)22(19)30-17-8-16(9-17)13-33(31,32)21-10-15(11-24)2-5-26-21/h2-8,11,13,17-18H,9-10,14H2,1H3,(H2,27,28,30);2-7,10,12,16-17H,8-9,13H2,1H3,(H2,27,28,30)
InChIKeyOQGJBQRQZWMENA-UHFFFAOYSA-N
XLogP7.12
TPSA261.73 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.08
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile with MolForge

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Related Compounds

2-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
CID 78320357
US10421765, Example 15
CID 137366327
N-[(1R)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]-6-(5-methylsulfonyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 172433162
N-[(1R)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]-6-(6-methylsulfonyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 172472037
3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile
CID 59589224
2-[7-(Benzenesulfonyl)-3-(1-propylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetonitrile
CID 67347852
3-[1-(2-ethylsulfinyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile
CID 90702954
4-[5-methyl-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylsulfonylpyrimidine-5-carbonitrile
CID 91564445
N-[2-cyclobutyl-2-[4-methyl-2-(2-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-piperazin-1-ylpyrimidin-5-yl]ethenyl]methanimine
CID 123750456
1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(5-methylsulfonyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-[4-(dimethylsulfamoylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridine
CID 155258684
4-cyano-N-[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide
CID 155599664
3-cyano-N-[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide
CID 155599713

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The IUPAC name of 3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (CID 167637146) is 3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The canonical SMILES for 3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is Cc1nccc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)n1.Cc1nccc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.
What is the InChIKey of 3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
The InChIKey is OQGJBQRQZWMENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S.C23H21N7O2S/c1-15-26-8-6-22(29-15)21-13-28-24-20(5-7-27-24)23(21)30-18-9-17(10-18)14-33(31,32)19-4-2-3-16(11-19)12-25;1-14-25-7-4-20(29-14)19-12-28-23-18(3-6-27-23)22(19)30-17-8-16(9-17)13-33(31,32)21-10-15(11-24)2-5-26-21/h2-8,11,13,17-18H,9-10,14H2,1H3,(H2,27,28,30);2-7,10,12,16-17H,8-9,13H2,1H3,(H2,27,28,30).
What are the key properties of 3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?
3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile has a molecular weight of 918.08 g/mol, XLogP of 7.12, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is sourced from PubChem (CID 167637146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).