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

C27H26F2N8O — CID 71566607

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

3-[(7R)-8-cyclohexyl-2-[(4,7-difluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile (PubChem CID 71566607) has the molecular formula C27H26F2N8O and a molecular weight of 516.56 g/mol. Its IUPAC name is 3-[(7R)-8-cyclohexyl-2-[(4,7-difluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(7R)-8-cyclohexyl-2-[(4,7-difluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile
• PubChem CID: 71566607
• Molecular Formula: C27H26F2N8O
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.22
• IUPAC Name: 3-[(7R)-8-cyclohexyl-2-[(4,7-difluoro-1H-indazol-5-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(Nc3cc(F)c4[nH]ncc4c3F)=NC2N1C1CCCCC1
• InChI: InChI=1S/C27H26F2N8O/c1-15-26(38)37(18-9-5-6-16(10-18)12-30)22-14-31-27(34-25(22)36(15)17-7-3-2-4-8-17)33-21-11-20(28)24-19(23(21)29)13-32-35-24/h5-6,9-11,13-15,17,25H,2-4,7-8H2,1H3,(H,32,35)(H2,31,33,34)/t15-,25?/m1/s1
• InChIKey: JBPGFNIHKKBQHB-FXBVVIMESA-N
• XLogP: 4.32
• TPSA: 112.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(7R)-8-cyclohexyl-2-[(4,7-difluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile (CID 71566607) is 3-[(7R)-8-cyclohexyl-2-[(4,7-difluoro-1H-indazol-5-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-[(4,7-difluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile?

The canonical SMILES for 3-[(7R)-8-cyclohexyl-2-[(4,7-difluoro-1H-indazol-5-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(Nc3cc(F)c4[nH]ncc4c3F)=NC2N1C1CCCCC1.

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

The InChIKey is JBPGFNIHKKBQHB-FXBVVIMESA-N. The full InChI is InChI=1S/C27H26F2N8O/c1-15-26(38)37(18-9-5-6-16(10-18)12-30)22-14-31-27(34-25(22)36(15)17-7-3-2-4-8-17)33-21-11-20(28)24-19(23(21)29)13-32-35-24/h5-6,9-11,13-15,17,25H,2-4,7-8H2,1H3,(H,32,35)(H2,31,33,34)/t15-,25?/m1/s1.

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

3-[(7R)-8-cyclohexyl-2-[(4,7-difluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile has a molecular weight of 516.56 g/mol, XLogP of 4.32, 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-[(4,7-difluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile is sourced from PubChem (CID 71566607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).