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

C25H30FN7O3 — CID 11306501

IUPAC[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(OC(=O)C(N)c2ccccc2)n1
InChIInChI=1S/C25H30FN7O3/c1-3-33-13-7-10-18(33)15-28-23-30-24(29-17-11-12-20(35-2)19(26)14-17)32-25(31-23)36-22(34)21(27)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,18,21H,3,7,10,13,15,27H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyWPLCHAIUKNDOLE-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.26
Rot. Bonds10

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

[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate (PubChem CID 11306501) has the molecular formula C25H30FN7O3 and a molecular weight of 495.56 g/mol. Its IUPAC name is [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate.

Molecular Properties

Compound Name[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate
PubChem CID11306501
Molecular FormulaC25H30FN7O3
Molecular Weight495.56 g/mol
Exact Mass495.24
IUPAC Name[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(OC(=O)C(N)c2ccccc2)n1
InChIInChI=1S/C25H30FN7O3/c1-3-33-13-7-10-18(33)15-28-23-30-24(29-17-11-12-20(35-2)19(26)14-17)32-25(31-23)36-22(34)21(27)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,18,21H,3,7,10,13,15,27H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyWPLCHAIUKNDOLE-UHFFFAOYSA-N
XLogP3.26
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate?
The IUPAC name of [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate (CID 11306501) is [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate.
What is the SMILES notation for [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate?
The canonical SMILES for [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(OC(=O)C(N)c2ccccc2)n1.
What is the InChIKey of [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate?
The InChIKey is WPLCHAIUKNDOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O3/c1-3-33-13-7-10-18(33)15-28-23-30-24(29-17-11-12-20(35-2)19(26)14-17)32-25(31-23)36-22(34)21(27)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,18,21H,3,7,10,13,15,27H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate?
[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate has a molecular weight of 495.56 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl] 2-amino-2-phenylacetate is sourced from PubChem (CID 11306501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).