4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile

C29H27FN8O — CID 118413857

IUPAC4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1ncc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(C#N)cc6)cc45)CC3)[nH]c2C)cc1F
InChIInChI=1S/C29H27FN8O/c1-17-24(20-12-22(30)27(39-3)32-15-20)37-28(35-17)29(2)8-10-38(11-9-29)26-21-13-23(36-25(21)33-16-34-26)19-6-4-18(14-31)5-7-19/h4-7,12-13,15-16H,8-11H2,1-3H3,(H,35,37)(H,33,34,36)
InChIKeyOSAYILLQADSBBJ-UHFFFAOYSA-N
MW522.59 g/mol
LogP5.30
Rot. Bonds5

About 4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile

4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 118413857) has the molecular formula C29H27FN8O and a molecular weight of 522.59 g/mol. Its IUPAC name is 4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID118413857
Molecular FormulaC29H27FN8O
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1ncc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(C#N)cc6)cc45)CC3)[nH]c2C)cc1F
InChIInChI=1S/C29H27FN8O/c1-17-24(20-12-22(30)27(39-3)32-15-20)37-28(35-17)29(2)8-10-38(11-9-29)26-21-13-23(36-25(21)33-16-34-26)19-6-4-18(14-31)5-7-19/h4-7,12-13,15-16H,8-11H2,1-3H3,(H,35,37)(H,33,34,36)
InChIKeyOSAYILLQADSBBJ-UHFFFAOYSA-N
XLogP5.30
TPSA119.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile (CID 118413857) is 4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is COc1ncc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(C#N)cc6)cc45)CC3)[nH]c2C)cc1F.
What is the InChIKey of 4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is OSAYILLQADSBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O/c1-17-24(20-12-22(30)27(39-3)32-15-20)37-28(35-17)29(2)8-10-38(11-9-29)26-21-13-23(36-25(21)33-16-34-26)19-6-4-18(14-31)5-7-19/h4-7,12-13,15-16H,8-11H2,1-3H3,(H,35,37)(H,33,34,36).
What are the key properties of 4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile?
4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 522.59 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(5-fluoro-6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 118413857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).