2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol

C21H21FN6O — CID 144891199

IUPAC2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol
SMILESCN1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)c3ccc(F)cc32)C1.CO
InChIInChI=1S/C20H17FN6.CH4O/c1-26-10-20(11-26,5-6-22)27-9-16(14-3-2-13(21)8-17(14)27)18-15-4-7-23-19(15)25-12-24-18;1-2/h2-4,7-9,12H,5,10-11H2,1H3,(H,23,24,25);2H,1H3
InChIKeyULRNSHBEKMIBDL-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.88
Rot. Bonds3

About 2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol

2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol (PubChem CID 144891199) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol.

Molecular Properties

Compound Name2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol
PubChem CID144891199
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol
SMILESCN1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)c3ccc(F)cc32)C1.CO
InChIInChI=1S/C20H17FN6.CH4O/c1-26-10-20(11-26,5-6-22)27-9-16(14-3-2-13(21)8-17(14)27)18-15-4-7-23-19(15)25-12-24-18;1-2/h2-4,7-9,12H,5,10-11H2,1H3,(H,23,24,25);2H,1H3
InChIKeyULRNSHBEKMIBDL-UHFFFAOYSA-N
XLogP2.88
TPSA93.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-cyclopropylsulfonyl-3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
CID 122693699
2-[1-ethyl-3-[6-propan-2-yloxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile;methanol
CID 144891197
2-[1-methylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
CID 122693693
2-[1-cyclopropylsulfonyl-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]azetidin-3-yl]acetonitrile
CID 122693692
2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 129237372
2-[1-ethylsulfonyl-3-[6-fluoro-3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]indol-1-yl]azetidin-3-yl]acetonitrile
CID 140752043
2-[3-[2-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfanylazetidin-3-yl]acetonitrile
CID 145324867
2-[1-cyclopropylsulfonyl-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]azetidin-3-yl]acetonitrile
CID 178181139
2-[3-[3-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-propan-2-ylsulfonylazetidin-3-yl]acetonitrile
CID 178181145
2-[1-ethylsulfinyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 129237050
dihydroxy(oxo)phosphanium;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67017228
2-[2,2-dideuterio-1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 73296779

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol?
The IUPAC name of 2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol (CID 144891199) is 2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol.
What is the SMILES notation for 2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol?
The canonical SMILES for 2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol is CN1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)c3ccc(F)cc32)C1.CO.
What is the InChIKey of 2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol?
The InChIKey is ULRNSHBEKMIBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6.CH4O/c1-26-10-20(11-26,5-6-22)27-9-16(14-3-2-13(21)8-17(14)27)18-15-4-7-23-19(15)25-12-24-18;1-2/h2-4,7-9,12H,5,10-11H2,1H3,(H,23,24,25);2H,1H3.
What are the key properties of 2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol?
2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol has a molecular weight of 392.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]-1-methylazetidin-3-yl]acetonitrile;methanol is sourced from PubChem (CID 144891199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).