3-[(7R)-2-[(4-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-5-yl]benzonitrile

C26H24FN7O3 — CID 121361118

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

3-[(7R)-2-[(4-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-5-yl]benzonitrile (PubChem CID 121361118) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is 3-[(7R)-2-[(4-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(7R)-2-[(4-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-5-yl]benzonitrile
• PubChem CID: 121361118
• Molecular Formula: C26H24FN7O3
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.19
• IUPAC Name: 3-[(7R)-2-[(4-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-5-yl]benzonitrile
• SMILES: CC(C)CCN1c2nc(Nc3cc(F)c4[nH]c(=O)oc4c3)ncc2N(c2cccc(C#N)c2)C(=O)[C@H]1C
• InChI: InChI=1S/C26H24FN7O3/c1-14(2)7-8-33-15(3)24(35)34(18-6-4-5-16(9-18)12-28)20-13-29-25(32-23(20)33)30-17-10-19(27)22-21(11-17)37-26(36)31-22/h4-6,9-11,13-15H,7-8H2,1-3H3,(H,31,36)(H,29,30,32)/t15-/m1/s1
• InChIKey: GSZRPLSPIRITFL-OAHLLOKOSA-N
• XLogP: 4.58
• TPSA: 131.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(7R)-2-[(4-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-5-yl]benzonitrile (CID 121361118) is 3-[(7R)-2-[(4-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-5-yl]benzonitrile.

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

The canonical SMILES for 3-[(7R)-2-[(4-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-5-yl]benzonitrile is CC(C)CCN1c2nc(Nc3cc(F)c4[nH]c(=O)oc4c3)ncc2N(c2cccc(C#N)c2)C(=O)[C@H]1C.

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

The InChIKey is GSZRPLSPIRITFL-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24FN7O3/c1-14(2)7-8-33-15(3)24(35)34(18-6-4-5-16(9-18)12-28)20-13-29-25(32-23(20)33)30-17-10-19(27)22-21(11-17)37-26(36)31-22/h4-6,9-11,13-15H,7-8H2,1-3H3,(H,31,36)(H,29,30,32)/t15-/m1/s1.

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

3-[(7R)-2-[(4-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-5-yl]benzonitrile has a molecular weight of 501.52 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R)-2-[(4-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-5-yl]benzonitrile is sourced from PubChem (CID 121361118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).