[1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine

C20H24FN5 — CID 165408266

IUPAC[1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine
SMILESC#Cc1cc(-c2ncc(CNC)c(N3CCC(CN)C3)n2)cc(F)c1C
InChIInChI=1S/C20H24FN5/c1-4-15-7-16(8-18(21)13(15)2)19-24-11-17(10-23-3)20(25-19)26-6-5-14(9-22)12-26/h1,7-8,11,14,23H,5-6,9-10,12,22H2,2-3H3
InChIKeyQROONGMFSWOEED-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.08
Rot. Bonds5

About [1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine

[1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine (PubChem CID 165408266) has the molecular formula C20H24FN5 and a molecular weight of 353.45 g/mol. Its IUPAC name is [1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine
PubChem CID165408266
Molecular FormulaC20H24FN5
Molecular Weight353.45 g/mol
Exact Mass353.20
IUPAC Name[1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine
SMILESC#Cc1cc(-c2ncc(CNC)c(N3CCC(CN)C3)n2)cc(F)c1C
InChIInChI=1S/C20H24FN5/c1-4-15-7-16(8-18(21)13(15)2)19-24-11-17(10-23-3)20(25-19)26-6-5-14(9-22)12-26/h1,7-8,11,14,23H,5-6,9-10,12,22H2,2-3H3
InChIKeyQROONGMFSWOEED-UHFFFAOYSA-N
XLogP2.08
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4,5-dimethylphenyl)pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
CID 165408448
tert-butyl N-[[1-[2-(3-amino-5-fluoro-4-methylphenyl)-5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408447
tert-butyl N-[[1-[5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]-2-(3-fluoro-4-methyl-5-nitrophenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408144
N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]benzenesulfonamide
CID 165408140
N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide
CID 165408133
5-[4-[3-(aminomethyl)pyrrolidin-1-yl]-5-(2,5-dihydro-1H-pyrrol-3-yl)pyrimidin-2-yl]-2-chlorobenzonitrile
CID 165408343
2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 112755977
N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide
CID 165408166
2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile
CID 62306632
4-[3-(aminomethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 81052251
[1-(2-fluoro-4-methylphenyl)pyrrolidin-3-yl]methanamine
CID 43114257
N-methyl-1-[2-methyl-4-(4-methylsulfanylpiperidin-1-yl)pyrimidin-5-yl]methanamine
CID 114238187

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine (CID 165408266) is [1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine is C#Cc1cc(-c2ncc(CNC)c(N3CCC(CN)C3)n2)cc(F)c1C.
What is the InChIKey of [1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine?
The InChIKey is QROONGMFSWOEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5/c1-4-15-7-16(8-18(21)13(15)2)19-24-11-17(10-23-3)20(25-19)26-6-5-14(9-22)12-26/h1,7-8,11,14,23H,5-6,9-10,12,22H2,2-3H3.
What are the key properties of [1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine?
[1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine has a molecular weight of 353.45 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-ethynyl-5-fluoro-4-methylphenyl)-5-(methylaminomethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 165408266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).