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

C25H32FN7O2 — CID 11248649

IUPAC2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-phenylethanol
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC(CO)c2ccccc2)n1
InChIInChI=1S/C25H32FN7O2/c1-3-33-13-7-10-19(33)15-27-23-30-24(28-18-11-12-22(35-2)20(26)14-18)32-25(31-23)29-21(16-34)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,21,34H,3,7,10,13,15-16H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyCLURIRMADIKECQ-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.80
Rot. Bonds11

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

2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-phenylethanol (PubChem CID 11248649) has the molecular formula C25H32FN7O2 and a molecular weight of 481.58 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-phenylethanol.

Molecular Properties

Compound Name2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-phenylethanol
PubChem CID11248649
Molecular FormulaC25H32FN7O2
Molecular Weight481.58 g/mol
Exact Mass481.26
IUPAC Name2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-phenylethanol
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC(CO)c2ccccc2)n1
InChIInChI=1S/C25H32FN7O2/c1-3-33-13-7-10-19(33)15-27-23-30-24(28-18-11-12-22(35-2)20(26)14-18)32-25(31-23)29-21(16-34)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,21,34H,3,7,10,13,15-16H2,1-2H3,(H3,27,28,29,30,31,32)
InChIKeyCLURIRMADIKECQ-UHFFFAOYSA-N
XLogP3.80
TPSA107.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-phenylethanol?
The IUPAC name of 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-phenylethanol (CID 11248649) is 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-phenylethanol.
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-phenylethanol?
The canonical SMILES for 2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-phenylethanol is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC(CO)c2ccccc2)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-phenylethanol?
The InChIKey is CLURIRMADIKECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O2/c1-3-33-13-7-10-19(33)15-27-23-30-24(28-18-11-12-22(35-2)20(26)14-18)32-25(31-23)29-21(16-34)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,19,21,34H,3,7,10,13,15-16H2,1-2H3,(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-phenylethanol?
2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-2-phenylethanol has a molecular weight of 481.58 g/mol, XLogP of 3.80, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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-phenylethanol is sourced from PubChem (CID 11248649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).