3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile

C27H27FN8O — CID 71566449

About 3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile

3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile (PubChem CID 71566449) has the molecular formula C27H27FN8O and a molecular weight of 498.57 g/mol. Its IUPAC name is 3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile
• PubChem CID: 71566449
• Molecular Formula: C27H27FN8O
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.23
• IUPAC Name: 3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile
• SMILES: C[C@@H]1C(=O)N(c2cccc(C#N)c2)C2=CNC(Nc3ccc(F)c4[nH]ncc34)=NC2N1C1CCCCC1
• InChI: InChI=1S/C27H27FN8O/c1-16-26(37)36(19-9-5-6-17(12-19)13-29)23-15-30-27(33-25(23)35(16)18-7-3-2-4-8-18)32-22-11-10-21(28)24-20(22)14-31-34-24/h5-6,9-12,14-16,18,25H,2-4,7-8H2,1H3,(H,31,34)(H2,30,32,33)/t16-,25?/m1/s1
• InChIKey: DKYDCEULFKFNLW-ZRTDVJLTSA-N
• XLogP: 4.18
• TPSA: 112.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile?

The IUPAC name of 3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile (CID 71566449) is 3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile.

What is the SMILES notation for 3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile?

The canonical SMILES for 3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile is C[C@@H]1C(=O)N(c2cccc(C#N)c2)C2=CNC(Nc3ccc(F)c4[nH]ncc34)=NC2N1C1CCCCC1.

What is the InChIKey of 3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile?

The InChIKey is DKYDCEULFKFNLW-ZRTDVJLTSA-N. The full InChI is InChI=1S/C27H27FN8O/c1-16-26(37)36(19-9-5-6-17(12-19)13-29)23-15-30-27(33-25(23)35(16)18-7-3-2-4-8-18)32-22-11-10-21(28)24-20(22)14-31-34-24/h5-6,9-12,14-16,18,25H,2-4,7-8H2,1H3,(H,31,34)(H2,30,32,33)/t16-,25?/m1/s1.

What are the key properties of 3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile?

3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile has a molecular weight of 498.57 g/mol, XLogP of 4.18, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-4-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile is sourced from PubChem (CID 71566449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).