N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine

C20H28FN5 — CID 141362563

IUPACN-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1ncccn1)c1ccc(CN2CCN(C)C(C)(C)C2)c(F)c1
InChIInChI=1S/C20H28FN5/c1-15(24-19-22-8-5-9-23-19)16-6-7-17(18(21)12-16)13-26-11-10-25(4)20(2,3)14-26/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,22,23,24)/t15-/m0/s1
InChIKeyLIZZFWNFICBWHS-HNNXBMFYSA-N
MW357.48 g/mol
LogP3.31
Rot. Bonds5

About N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine

N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine (PubChem CID 141362563) has the molecular formula C20H28FN5 and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine
PubChem CID141362563
Molecular FormulaC20H28FN5
Molecular Weight357.48 g/mol
Exact Mass357.23
IUPAC NameN-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1ncccn1)c1ccc(CN2CCN(C)C(C)(C)C2)c(F)c1
InChIInChI=1S/C20H28FN5/c1-15(24-19-22-8-5-9-23-19)16-6-7-17(18(21)12-16)13-26-11-10-25(4)20(2,3)14-26/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,22,23,24)/t15-/m0/s1
InChIKeyLIZZFWNFICBWHS-HNNXBMFYSA-N
XLogP3.31
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine with MolForge

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Related Compounds

3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 129287708
[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate
CID 89479251
3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 63609889
4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 55216753
(4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one
CID 118900549
1-[4-fluoro-3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 107455028
3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 118900521
5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 63620210
1-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 63609919
1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine
CID 123976437
1-ethyl-4-[(2-fluoro-4-propan-2-ylphenyl)methyl]piperazine
CID 145147205
3-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 63603313

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine?
The IUPAC name of N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine (CID 141362563) is N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine.
What is the SMILES notation for N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine?
The canonical SMILES for N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine is C[C@H](Nc1ncccn1)c1ccc(CN2CCN(C)C(C)(C)C2)c(F)c1.
What is the InChIKey of N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine?
The InChIKey is LIZZFWNFICBWHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28FN5/c1-15(24-19-22-8-5-9-23-19)16-6-7-17(18(21)12-16)13-26-11-10-25(4)20(2,3)14-26/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,22,23,24)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine?
N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine has a molecular weight of 357.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 141362563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).