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

C21H29FN8O2 — CID 11212953

IUPAC3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCNC2=O)n1
InChIInChI=1S/C21H29FN8O2/c1-3-30-10-4-5-14(30)12-24-19-27-20(25-13-6-7-17(32-2)15(22)11-13)29-21(28-19)26-16-8-9-23-18(16)31/h6-7,11,14,16H,3-5,8-10,12H2,1-2H3,(H,23,31)(H3,24,25,26,27,28,29)
InChIKeyLEWQVOPAQBHHHK-UHFFFAOYSA-N
MW444.52 g/mol
LogP1.96
Rot. Bonds9

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

3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one (PubChem CID 11212953) has the molecular formula C21H29FN8O2 and a molecular weight of 444.52 g/mol. Its IUPAC name is 3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one
PubChem CID11212953
Molecular FormulaC21H29FN8O2
Molecular Weight444.52 g/mol
Exact Mass444.24
IUPAC Name3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCNC2=O)n1
InChIInChI=1S/C21H29FN8O2/c1-3-30-10-4-5-14(30)12-24-19-27-20(25-13-6-7-17(32-2)15(22)11-13)29-21(28-19)26-16-8-9-23-18(16)31/h6-7,11,14,16H,3-5,8-10,12H2,1-2H3,(H,23,31)(H3,24,25,26,27,28,29)
InChIKeyLEWQVOPAQBHHHK-UHFFFAOYSA-N
XLogP1.96
TPSA116.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(2-methylidenecyclohexyl)-1,3,5-triazine-2,4,6-triamine
CID 89334642
6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
CID 142961089
6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(trifluoromethyl)-1,3,5-triazine-2,4,6-triamine
CID 69485046
2-N-(1-azabicyclo[2.2.2]octan-3-yl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 21057819
butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 69207171
2-N-cyclohept-2-en-1-yl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 11190283
6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(oxepan-2-yl)-1,3,5-triazine-2,4,6-triamine
CID 21057818
2-N-(2-bicyclo[2.2.1]heptanyl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 11453853
2-N-cyclohexyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-methyl-1,3,5-triazine-2,4,6-triamine
CID 11168658
6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;2,2,2-trifluoroacetic acid
CID 69206718
6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-[3-fluoro-4-(methoxymethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 11190986
2-N-cycloheptyl-6-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 58799102

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one?
The IUPAC name of 3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one (CID 11212953) is 3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for 3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one?
The canonical SMILES for 3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCNC2=O)n1.
What is the InChIKey of 3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one?
The InChIKey is LEWQVOPAQBHHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN8O2/c1-3-30-10-4-5-14(30)12-24-19-27-20(25-13-6-7-17(32-2)15(22)11-13)29-21(28-19)26-16-8-9-23-18(16)31/h6-7,11,14,16H,3-5,8-10,12H2,1-2H3,(H,23,31)(H3,24,25,26,27,28,29).
What are the key properties of 3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one?
3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one has a molecular weight of 444.52 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 11212953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).