4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline

C21H29FN6O — CID 137377451

IUPAC4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2N)C[C@H](C)N1C
InChIInChI=1S/C21H29FN6O/c1-14-12-28(13-15(2)26(14)3)20-9-18(22)17(8-19(20)23)16-10-24-21(25-11-16)27-4-6-29-7-5-27/h8-11,14-15H,4-7,12-13,23H2,1-3H3/t14-,15+
InChIKeyHZSONYUBIPVWAI-GASCZTMLSA-N
MW400.50 g/mol
LogP2.23
Rot. Bonds3

About 4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline

4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline (PubChem CID 137377451) has the molecular formula C21H29FN6O and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline.

Molecular Properties

Compound Name4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
PubChem CID137377451
Molecular FormulaC21H29FN6O
Molecular Weight400.50 g/mol
Exact Mass400.24
IUPAC Name4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2N)C[C@H](C)N1C
InChIInChI=1S/C21H29FN6O/c1-14-12-28(13-15(2)26(14)3)20-9-18(22)17(8-19(20)23)16-10-24-21(25-11-16)27-4-6-29-7-5-27/h8-11,14-15H,4-7,12-13,23H2,1-3H3/t14-,15+
InChIKeyHZSONYUBIPVWAI-GASCZTMLSA-N
XLogP2.23
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 138541975
4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 138541974
2-(4-cyclopropylpiperazin-1-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline
CID 137376970
4-chloro-2-(3,4-dimethylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)aniline
CID 138542397
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-methoxybenzamide
CID 137377064
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridazine-3-carboxamide
CID 164607870
[1-[2-amino-5-fluoro-4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]pyrrolidin-3-yl]methyl carbamate
CID 138542455
3-ethyl-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 138551535
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-3,5-dimethylbenzamide
CID 138551314
5-amino-N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
CID 137377077
4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 159141750
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 138551329

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline?
The IUPAC name of 4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline (CID 137377451) is 4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline.
What is the SMILES notation for 4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline?
The canonical SMILES for 4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2N)C[C@H](C)N1C.
What is the InChIKey of 4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline?
The InChIKey is HZSONYUBIPVWAI-GASCZTMLSA-N. The full InChI is InChI=1S/C21H29FN6O/c1-14-12-28(13-15(2)26(14)3)20-9-18(22)17(8-19(20)23)16-10-24-21(25-11-16)27-4-6-29-7-5-27/h8-11,14-15H,4-7,12-13,23H2,1-3H3/t14-,15+.
What are the key properties of 4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline?
4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline has a molecular weight of 400.50 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline is sourced from PubChem (CID 137377451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).