2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine

C17H23F2N7 — CID 142668736

IUPAC2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(NC)nc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C17H23F2N7/c1-3-26-8-4-5-12(26)10-21-16-23-15(20-2)24-17(25-16)22-14-7-6-11(18)9-13(14)19/h6-7,9,12H,3-5,8,10H2,1-2H3,(H3,20,21,22,23,24,25)
InChIKeyPUAUKQXVFIXCSA-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.83
Rot. Bonds7

About 2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine

2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 142668736) has the molecular formula C17H23F2N7 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine
PubChem CID142668736
Molecular FormulaC17H23F2N7
Molecular Weight363.42 g/mol
Exact Mass363.20
IUPAC Name2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(NC)nc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C17H23F2N7/c1-3-26-8-4-5-12(26)10-21-16-23-15(20-2)24-17(25-16)22-14-7-6-11(18)9-13(14)19/h6-7,9,12H,3-5,8,10H2,1-2H3,(H3,20,21,22,23,24,25)
InChIKeyPUAUKQXVFIXCSA-UHFFFAOYSA-N
XLogP2.83
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1-ethylpyrrolidin-2-yl)methylamino]-5-fluorobenzonitrile
CID 63673607
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
5-(2,4-difluorophenyl)-N-[(1-ethylpiperidin-2-yl)methyl]-4-methylpyrimidin-2-amine
CID 170925575
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
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
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-fluoro-1H-benzimidazol-2-amine
CID 103294689
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluoropyridin-2-amine
CID 61312935
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
4-N-(4-chloronaphthalen-1-yl)-2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 10228409
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 65485563
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzamide
CID 47007650
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

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine (CID 142668736) is 2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(NC)nc(Nc2ccc(F)cc2F)n1.
What is the InChIKey of 2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is PUAUKQXVFIXCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N7/c1-3-26-8-4-5-12(26)10-21-16-23-15(20-2)24-17(25-16)22-14-7-6-11(18)9-13(14)19/h6-7,9,12H,3-5,8,10H2,1-2H3,(H3,20,21,22,23,24,25).
What are the key properties of 2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine?
2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 363.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,4-difluorophenyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 142668736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).