5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile

C22H21FN6O — CID 139511195

About 5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile

5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile (PubChem CID 139511195) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
• PubChem CID: 139511195
• Molecular Formula: C22H21FN6O
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.18
• IUPAC Name: 5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
• SMILES: Cc1cc(C(=O)N2CC3(CC(N(C)c4ncnc5[nH]ccc45)C3)C2)c(F)cc1C#N
• InChI: InChI=1S/C22H21FN6O/c1-13-5-17(18(23)6-14(13)9-24)21(30)29-10-22(11-29)7-15(8-22)28(2)20-16-3-4-25-19(16)26-12-27-20/h3-6,12,15H,7-8,10-11H2,1-2H3,(H,25,26,27)
• InChIKey: GORVKYKEYCQOMR-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile?

The IUPAC name of 5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile (CID 139511195) is 5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile.

What is the SMILES notation for 5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile?

The canonical SMILES for 5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile is Cc1cc(C(=O)N2CC3(CC(N(C)c4ncnc5[nH]ccc45)C3)C2)c(F)cc1C#N.

What is the InChIKey of 5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile?

The InChIKey is GORVKYKEYCQOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-13-5-17(18(23)6-14(13)9-24)21(30)29-10-22(11-29)7-15(8-22)28(2)20-16-3-4-25-19(16)26-12-27-20/h3-6,12,15H,7-8,10-11H2,1-2H3,(H,25,26,27).

What are the key properties of 5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile?

5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile has a molecular weight of 404.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-methyl-4-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile is sourced from PubChem (CID 139511195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).