N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C28H28F3N7O2 — CID 11563019

About N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11563019) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 11563019
• Molecular Formula: C28H28F3N7O2
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.23
• IUPAC Name: N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2cnc(NCCN3CCCC3)nc2n(C)c1=O
• InChI: InChI=1S/C28H28F3N7O2/c1-17-8-9-20(34-25(39)18-6-5-7-19(14-18)28(29,30)31)15-21(17)23-26(40)37(2)24-22(35-23)16-33-27(36-24)32-10-13-38-11-3-4-12-38/h5-9,14-16H,3-4,10-13H2,1-2H3,(H,34,39)(H,32,33,36)
• InChIKey: HLNTWWSSMMIYFF-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 11563019) is N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2cnc(NCCN3CCCC3)nc2n(C)c1=O.

What is the InChIKey of N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is HLNTWWSSMMIYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-17-8-9-20(34-25(39)18-6-5-7-19(14-18)28(29,30)31)15-21(17)23-26(40)37(2)24-22(35-23)16-33-27(36-24)32-10-13-38-11-3-4-12-38/h5-9,14-16H,3-4,10-13H2,1-2H3,(H,34,39)(H,32,33,36).

What are the key properties of N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 551.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11563019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).