N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide

C27H31F2N5O3 — CID 175464311

IUPACN-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide
SMILESCCC(=O)NC.CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIInChI=1S/C23H22F2N4O2.C4H9NO/c1-3-31-21-20(27-11-28-22(21)26)17-9-15(24)10-19(12(17)2)29-23(30)16-7-6-14(8-18(16)25)13-4-5-13;1-3-4(6)5-2/h6-11,13H,3-5H2,1-2H3,(H,29,30)(H2,26,27,28);3H2,1-2H3,(H,5,6)
InChIKeyKJGZJEXJIYSWMD-UHFFFAOYSA-N
MW511.57 g/mol
LogP4.98
Rot. Bonds7

About N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide

N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide (PubChem CID 175464311) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide.

Molecular Properties

Compound NameN-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide
PubChem CID175464311
Molecular FormulaC27H31F2N5O3
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC NameN-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide
SMILESCCC(=O)NC.CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIInChI=1S/C23H22F2N4O2.C4H9NO/c1-3-31-21-20(27-11-28-22(21)26)17-9-15(24)10-19(12(17)2)29-23(30)16-7-6-14(8-18(16)25)13-4-5-13;1-3-4(6)5-2/h6-11,13H,3-5H2,1-2H3,(H,29,30)(H2,26,27,28);3H2,1-2H3,(H,5,6)
InChIKeyKJGZJEXJIYSWMD-UHFFFAOYSA-N
XLogP4.98
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[3-[6-amino-5-[2-[ethyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
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N-[3-[6-amino-5-[[(2S)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
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N-[3-[6-amino-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
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N-[3-[6-amino-5-[[(2R)-1-prop-2-enoylazetidin-2-yl]methoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
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N-[3-[6-amino-5-[2-[methyl(prop-2-ynoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
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N-[3-[6-amino-5-[2-(prop-2-enoylamino)ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
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N-[3-[6-amino-5-(1-prop-2-enoylpiperidin-4-yl)oxypyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
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N-[3-[6-amino-5-[2-[but-2-ynoyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 118107479
Benzamide, N-[3-[6-amino-5-[[1-(1-oxo-2-propen-1-yl)-3-azetidinyl]oxy]-4-pyrimidinyl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluoro-
CID 118107484
N-[3-[6-amino-5-[2-[[(E)-but-2-enoyl]-methylamino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
CID 118107489

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide?
The IUPAC name of N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide (CID 175464311) is N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide.
What is the SMILES notation for N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide?
The canonical SMILES for N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide is CCC(=O)NC.CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C.
What is the InChIKey of N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide?
The InChIKey is KJGZJEXJIYSWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2.C4H9NO/c1-3-31-21-20(27-11-28-22(21)26)17-9-15(24)10-19(12(17)2)29-23(30)16-7-6-14(8-18(16)25)13-4-5-13;1-3-4(6)5-2/h6-11,13H,3-5H2,1-2H3,(H,29,30)(H2,26,27,28);3H2,1-2H3,(H,5,6).
What are the key properties of N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide?
N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide has a molecular weight of 511.57 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-5-ethoxypyrimidin-4-yl)-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide;N-methylpropanamide is sourced from PubChem (CID 175464311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).