1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine

C22H34FN7O2 — CID 69286208

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine
SMILESCCN1CCCC1CN1C(N)N(Cc2ccco2)C(N)N(c2ccc(OC)c(F)c2)C1N
InChIInChI=1S/C22H34FN7O2/c1-3-27-10-4-6-16(27)13-28-20(24)29(14-17-7-5-11-32-17)22(26)30(21(28)25)15-8-9-19(31-2)18(23)12-15/h5,7-9,11-12,16,20-22H,3-4,6,10,13-14,24-26H2,1-2H3
InChIKeyJFTOYLRYIVNOMG-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.26
Rot. Bonds7

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine (PubChem CID 69286208) has the molecular formula C22H34FN7O2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine
PubChem CID69286208
Molecular FormulaC22H34FN7O2
Molecular Weight447.56 g/mol
Exact Mass447.28
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine
SMILESCCN1CCCC1CN1C(N)N(Cc2ccco2)C(N)N(c2ccc(OC)c(F)c2)C1N
InChIInChI=1S/C22H34FN7O2/c1-3-27-10-4-6-16(27)13-28-20(24)29(14-17-7-5-11-32-17)22(26)30(21(28)25)15-8-9-19(31-2)18(23)12-15/h5,7-9,11-12,16,20-22H,3-4,6,10,13-14,24-26H2,1-2H3
InChIKeyJFTOYLRYIVNOMG-UHFFFAOYSA-N
XLogP1.26
TPSA113.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine (CID 69286208) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine is CCN1CCCC1CN1C(N)N(Cc2ccco2)C(N)N(c2ccc(OC)c(F)c2)C1N.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine?
The InChIKey is JFTOYLRYIVNOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN7O2/c1-3-27-10-4-6-16(27)13-28-20(24)29(14-17-7-5-11-32-17)22(26)30(21(28)25)15-8-9-19(31-2)18(23)12-15/h5,7-9,11-12,16,20-22H,3-4,6,10,13-14,24-26H2,1-2H3.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine has a molecular weight of 447.56 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-fluoro-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1,3,5-triazinane-2,4,6-triamine is sourced from PubChem (CID 69286208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).