N-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine

C23H22F2N4O — CID 170239342

IUPACN-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine
SMILESC=C(Nc1ccc(F)cn1)C1C[C@@]1(COc1cnc(C)nc1C)c1cccc(F)c1
InChIInChI=1S/C23H22F2N4O/c1-14(29-22-8-7-19(25)11-27-22)20-10-23(20,17-5-4-6-18(24)9-17)13-30-21-12-26-16(3)28-15(21)2/h4-9,11-12,20H,1,10,13H2,2-3H3,(H,27,29)/t20?,23-/m1/s1
InChIKeyWDYGMJLEUNEIGJ-GWQXNCQPSA-N
MW408.45 g/mol
LogP4.73
Rot. Bonds7

About N-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine

N-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine (PubChem CID 170239342) has the molecular formula C23H22F2N4O and a molecular weight of 408.45 g/mol. Its IUPAC name is N-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine
PubChem CID170239342
Molecular FormulaC23H22F2N4O
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC NameN-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine
SMILESC=C(Nc1ccc(F)cn1)C1C[C@@]1(COc1cnc(C)nc1C)c1cccc(F)c1
InChIInChI=1S/C23H22F2N4O/c1-14(29-22-8-7-19(25)11-27-22)20-10-23(20,17-5-4-6-18(24)9-17)13-30-21-12-26-16(3)28-15(21)2/h4-9,11-12,20H,1,10,13H2,2-3H3,(H,27,29)/t20?,23-/m1/s1
InChIKeyWDYGMJLEUNEIGJ-GWQXNCQPSA-N
XLogP4.73
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1S,2R)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 124652776
N-(5-chloro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 67473954
cis-(1R,2S)-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)-2-[[4-(hydroxymethyl)-2-methylpyrimidin-5-yl]oxymethyl]cyclopropane-1-carboxamide
CID 56943658
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)-N-(4-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 150811899
2-(2,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 67282691
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-(2,3,4,6-tetradeuterio-5-fluorophenyl)cyclopropane-1-carboxamide
CID 172990546
1-[(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropyl]-2-(5-fluoro-2-pyridinyl)ethanone
CID 147426029
cis-(1R,2S)-2-[(1-ethyl-3-methylpyrazol-4-yl)oxymethyl]-2-(3-fluorophenyl)-N-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxamide
CID 57388409
cis-(1R,2S)-2-[(2-ethyl-4-methylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
CID 67474062
cis-(1R,2S)-N-(5-cyano-2-pyridinyl)-2-(3,5-difluorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxamide
CID 56944431
cis-(1R,2S)-N-(4,6-difluoro-2-pyridinyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-phenylcyclopropane-1-carboxamide
CID 67282857
cis-(1R,2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-N-(5-fluoro-4-methyl-2-pyridinyl)-2-phenylcyclopropane-1-carboxamide
CID 67283149

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine?
The IUPAC name of N-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine (CID 170239342) is N-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine.
What is the SMILES notation for N-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine?
The canonical SMILES for N-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine is C=C(Nc1ccc(F)cn1)C1C[C@@]1(COc1cnc(C)nc1C)c1cccc(F)c1.
What is the InChIKey of N-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine?
The InChIKey is WDYGMJLEUNEIGJ-GWQXNCQPSA-N. The full InChI is InChI=1S/C23H22F2N4O/c1-14(29-22-8-7-19(25)11-27-22)20-10-23(20,17-5-4-6-18(24)9-17)13-30-21-12-26-16(3)28-15(21)2/h4-9,11-12,20H,1,10,13H2,2-3H3,(H,27,29)/t20?,23-/m1/s1.
What are the key properties of N-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine?
N-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine has a molecular weight of 408.45 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-2-(3-fluorophenyl)cyclopropyl]ethenyl]-5-fluoropyridin-2-amine is sourced from PubChem (CID 170239342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).