2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid

C25H30FN7O4 — CID 11306812

About 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid

2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid (PubChem CID 11306812) has the molecular formula C25H30FN7O4 and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid
• PubChem CID: 11306812
• Molecular Formula: C25H30FN7O4
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.23
• IUPAC Name: 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid
• SMILES: CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC(C(=O)O)c2ccc(O)cc2)n1
• InChI: InChI=1S/C25H30FN7O4/c1-3-33-12-4-5-17(33)14-27-23-30-24(28-16-8-11-20(37-2)19(26)13-16)32-25(31-23)29-21(22(35)36)15-6-9-18(34)10-7-15/h6-11,13,17,21,34H,3-5,12,14H2,1-2H3,(H,35,36)(H3,27,28,29,30,31,32)
• InChIKey: OSLSJTVWFQJKIB-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 144.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid?

The IUPAC name of 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid (CID 11306812) is 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid.

What is the SMILES notation for 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid?

The canonical SMILES for 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC(C(=O)O)c2ccc(O)cc2)n1.

What is the InChIKey of 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid?

The InChIKey is OSLSJTVWFQJKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O4/c1-3-33-12-4-5-17(33)14-27-23-30-24(28-16-8-11-20(37-2)19(26)13-16)32-25(31-23)29-21(22(35)36)15-6-9-18(34)10-7-15/h6-11,13,17,21,34H,3-5,12,14H2,1-2H3,(H,35,36)(H3,27,28,29,30,31,32).

What are the key properties of 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid?

2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid has a molecular weight of 511.56 g/mol, XLogP of 3.60, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-(4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 11306812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).