5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane

C21H32F2N6O — CID 160861035

IUPAC5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane
SMILESCCOCC.C[C@@H]1CN(c2cc(F)c(-c3cnc(N)nc3)c(F)c2N)C[C@H](C)N1C
InChIInChI=1S/C17H22F2N6.C4H10O/c1-9-7-25(8-10(2)24(9)3)13-4-12(18)14(15(19)16(13)20)11-5-22-17(21)23-6-11;1-3-5-4-2/h4-6,9-10H,7-8,20H2,1-3H3,(H2,21,22,23);3-4H2,1-2H3/t9-,10+;
InChIKeySKMGZGGEHUMCOD-JMVWIVNTSA-N
MW422.52 g/mol
LogP3.16
Rot. Bonds4

About 5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane

5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane (PubChem CID 160861035) has the molecular formula C21H32F2N6O and a molecular weight of 422.52 g/mol. Its IUPAC name is 5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane.

Molecular Properties

Compound Name5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane
PubChem CID160861035
Molecular FormulaC21H32F2N6O
Molecular Weight422.52 g/mol
Exact Mass422.26
IUPAC Name5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane
SMILESCCOCC.C[C@@H]1CN(c2cc(F)c(-c3cnc(N)nc3)c(F)c2N)C[C@H](C)N1C
InChIInChI=1S/C17H22F2N6.C4H10O/c1-9-7-25(8-10(2)24(9)3)13-4-12(18)14(15(19)16(13)20)11-5-22-17(21)23-6-11;1-3-5-4-2/h4-6,9-10H,7-8,20H2,1-3H3,(H2,21,22,23);3-4H2,1-2H3/t9-,10+;
InChIKeySKMGZGGEHUMCOD-JMVWIVNTSA-N
XLogP3.16
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 137377451
4-fluoro-5-(1,3-thiazol-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 159141750
4-(difluoromethyl)-1-[3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyridin-2-one
CID 150690554
4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine
CID 138458150
3-ethoxy-5-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543034
5-(2-chloropyrimidin-4-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]aniline
CID 169052114
4-[5-amino-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-N,N-dimethylpyrimidin-2-amine
CID 169052036
N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide
CID 155379722
4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine
CID 114538487
N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138458700
6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluoro-3-[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]aniline
CID 151761176
ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate
CID 114539655

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane?
The IUPAC name of 5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane (CID 160861035) is 5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane.
What is the SMILES notation for 5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane?
The canonical SMILES for 5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane is CCOCC.C[C@@H]1CN(c2cc(F)c(-c3cnc(N)nc3)c(F)c2N)C[C@H](C)N1C.
What is the InChIKey of 5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane?
The InChIKey is SKMGZGGEHUMCOD-JMVWIVNTSA-N. The full InChI is InChI=1S/C17H22F2N6.C4H10O/c1-9-7-25(8-10(2)24(9)3)13-4-12(18)14(15(19)16(13)20)11-5-22-17(21)23-6-11;1-3-5-4-2/h4-6,9-10H,7-8,20H2,1-3H3,(H2,21,22,23);3-4H2,1-2H3/t9-,10+;.
What are the key properties of 5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane?
5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane has a molecular weight of 422.52 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-2,6-difluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-amine;ethoxyethane is sourced from PubChem (CID 160861035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).