6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine

C20H24FN7O — CID 56600794

IUPAC6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cnccn2)cc(OCCN(C)C)n1)c1ccc(F)cc1
InChIInChI=1S/C20H24FN7O/c1-14(15-4-6-16(21)7-5-15)24-20-26-17(25-18-13-22-8-9-23-18)12-19(27-20)29-11-10-28(2)3/h4-9,12-14H,10-11H2,1-3H3,(H2,23,24,25,26,27)/t14-/m0/s1
InChIKeyHQUZGIBGCBMCSX-AWEZNQCLSA-N
MW397.46 g/mol
LogP3.26
Rot. Bonds9

About 6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine

6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine (PubChem CID 56600794) has the molecular formula C20H24FN7O and a molecular weight of 397.46 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine
PubChem CID56600794
Molecular FormulaC20H24FN7O
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cnccn2)cc(OCCN(C)C)n1)c1ccc(F)cc1
InChIInChI=1S/C20H24FN7O/c1-14(15-4-6-16(21)7-5-15)24-20-26-17(25-18-13-22-8-9-23-18)12-19(27-20)29-11-10-28(2)3/h4-9,12-14H,10-11H2,1-3H3,(H2,23,24,25,26,27)/t14-/m0/s1
InChIKeyHQUZGIBGCBMCSX-AWEZNQCLSA-N
XLogP3.26
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine (CID 56600794) is 6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine is C[C@H](Nc1nc(Nc2cnccn2)cc(OCCN(C)C)n1)c1ccc(F)cc1.
What is the InChIKey of 6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine?
The InChIKey is HQUZGIBGCBMCSX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24FN7O/c1-14(15-4-6-16(21)7-5-15)24-20-26-17(25-18-13-22-8-9-23-18)12-19(27-20)29-11-10-28(2)3/h4-9,12-14H,10-11H2,1-3H3,(H2,23,24,25,26,27)/t14-/m0/s1.
What are the key properties of 6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine?
6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine has a molecular weight of 397.46 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethoxy]-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 56600794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).