3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide

C26H29F2N5O2 — CID 90461290

IUPAC3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide
SMILESCCNc1nc(-c2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C26H29F2N5O2/c1-4-29-25-31-22(16-23(32-25)33-10-12-35-13-11-33)21-15-20(9-8-17(21)2)30-24(34)18-6-5-7-19(14-18)26(3,27)28/h5-9,14-16H,4,10-13H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeySNYHPSCINXLEIQ-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.08
Rot. Bonds7

About 3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide

3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide (PubChem CID 90461290) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide
PubChem CID90461290
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide
SMILESCCNc1nc(-c2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C26H29F2N5O2/c1-4-29-25-31-22(16-23(32-25)33-10-12-35-13-11-33)21-15-20(9-8-17(21)2)30-24(34)18-6-5-7-19(14-18)26(3,27)28/h5-9,14-16H,4,10-13H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeySNYHPSCINXLEIQ-UHFFFAOYSA-N
XLogP5.08
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide?
The IUPAC name of 3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide (CID 90461290) is 3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide is CCNc1nc(-c2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2C)cc(N2CCOCC2)n1.
What is the InChIKey of 3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide?
The InChIKey is SNYHPSCINXLEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-4-29-25-31-22(16-23(32-25)33-10-12-35-13-11-33)21-15-20(9-8-17(21)2)30-24(34)18-6-5-7-19(14-18)26(3,27)28/h5-9,14-16H,4,10-13H2,1-3H3,(H,30,34)(H,29,31,32).
What are the key properties of 3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide?
3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide has a molecular weight of 481.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide is sourced from PubChem (CID 90461290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).