4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

C17H25FN6 — CID 167746082

IUPAC4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNCc2ccn(C)c2)n1
InChIInChI=1S/C17H25FN6/c1-22(2)17-20-6-4-16(21-17)24-12-14(18)8-15(24)10-19-9-13-5-7-23(3)11-13/h4-7,11,14-15,19H,8-10,12H2,1-3H3/t14-,15-/m0/s1
InChIKeyQJVBWYWQWQGUJD-GJZGRUSLSA-N
MW332.43 g/mol
LogP1.59
Rot. Bonds6

About 4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine

4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 167746082) has the molecular formula C17H25FN6 and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID167746082
Molecular FormulaC17H25FN6
Molecular Weight332.43 g/mol
Exact Mass332.21
IUPAC Name4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNCc2ccn(C)c2)n1
InChIInChI=1S/C17H25FN6/c1-22(2)17-20-6-4-16(21-17)24-12-14(18)8-15(24)10-19-9-13-5-7-23(3)11-13/h4-7,11,14-15,19H,8-10,12H2,1-3H3/t14-,15-/m0/s1
InChIKeyQJVBWYWQWQGUJD-GJZGRUSLSA-N
XLogP1.59
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S,4S)-4-fluoro-1-pyridazin-3-ylpyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine
CID 128972211
4-[(2S,4S)-4-fluoro-2-[[[(3R)-thiolan-3-yl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 129342966
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(furan-3-yl)propanamide
CID 128993928
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 128993931
1-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-3-(6-methyl-2-pyridinyl)urea
CID 128991024
3-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 128990672
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-2-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 128991099
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-pyrazol-1-ylpropanamide
CID 128991265
3-[[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137175361
4-[(2S,4S)-4-fluoro-2-[[methyl-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]amino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 128991754
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-2-[(2S)-oxan-2-yl]acetamide
CID 129330753
1-[(2S,4R)-4-fluoro-1-pyrimidin-4-ylpyrrolidin-2-yl]-N-methylmethanamine
CID 124710405

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine (CID 167746082) is 4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is CN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNCc2ccn(C)c2)n1.
What is the InChIKey of 4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is QJVBWYWQWQGUJD-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25FN6/c1-22(2)17-20-6-4-16(21-17)24-12-14(18)8-15(24)10-19-9-13-5-7-23(3)11-13/h4-7,11,14-15,19H,8-10,12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine?
4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 332.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-4-fluoro-2-[[(1-methylpyrrol-3-yl)methylamino]methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 167746082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).