4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine

C19H27FN6 — CID 169052036

IUPAC4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccnc(N(C)C)n3)cc2N)C[C@H](C)N1C
InChIInChI=1S/C19H27FN6/c1-12-10-26(11-13(2)25(12)5)18-9-15(20)14(8-16(18)21)17-6-7-22-19(23-17)24(3)4/h6-9,12-13H,10-11,21H2,1-5H3/t12-,13+
InChIKeyPJISPSUSSODECY-BETUJISGSA-N
MW358.47 g/mol
LogP2.46
Rot. Bonds3

About 4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine

4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 169052036) has the molecular formula C19H27FN6 and a molecular weight of 358.47 g/mol. Its IUPAC name is 4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine
PubChem CID169052036
Molecular FormulaC19H27FN6
Molecular Weight358.47 g/mol
Exact Mass358.23
IUPAC Name4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccnc(N(C)C)n3)cc2N)C[C@H](C)N1C
InChIInChI=1S/C19H27FN6/c1-12-10-26(11-13(2)25(12)5)18-9-15(20)14(8-16(18)21)17-6-7-22-19(23-17)24(3)4/h6-9,12-13H,10-11,21H2,1-5H3/t12-,13+
InChIKeyPJISPSUSSODECY-BETUJISGSA-N
XLogP2.46
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 169052114
4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 159141750
4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 137377451
5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543007
N-[5-(2-cyanopyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
CID 164608137
2-(3,4,5-trimethylpiperazin-1-yl)pyridin-4-amine
CID 114543057
5-(trifluoromethyl)-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543002
N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542099
4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138541865
4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 145359896
4-(5-amino-2-fluorophenyl)-N-(azetidin-3-yl)-N-methylpyrimidin-2-amine
CID 167982712
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138542071

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine (CID 169052036) is 4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine is C[C@@H]1CN(c2cc(F)c(-c3ccnc(N(C)C)n3)cc2N)C[C@H](C)N1C.
What is the InChIKey of 4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is PJISPSUSSODECY-BETUJISGSA-N. The full InChI is InChI=1S/C19H27FN6/c1-12-10-26(11-13(2)25(12)5)18-9-15(20)14(8-16(18)21)17-6-7-22-19(23-17)24(3)4/h6-9,12-13H,10-11,21H2,1-5H3/t12-,13+.
What are the key properties of 4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine?
4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 358.47 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 169052036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).