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

C25H28F2N6O2 — CID 90461052

IUPAC2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCNc1nc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C25H28F2N6O2/c1-4-28-24-31-20(15-22(32-24)33-9-11-35-12-10-33)19-14-18(6-5-16(19)2)30-23(34)17-7-8-29-21(13-17)25(3,26)27/h5-8,13-15H,4,9-12H2,1-3H3,(H,30,34)(H,28,31,32)
InChIKeyMQMHSENZRYMGAY-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.48
Rot. Bonds7

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

2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90461052) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90461052
Molecular FormulaC25H28F2N6O2
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCNc1nc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C25H28F2N6O2/c1-4-28-24-31-20(15-22(32-24)33-9-11-35-12-10-33)19-14-18(6-5-16(19)2)30-23(34)17-7-8-29-21(13-17)25(3,26)27/h5-8,13-15H,4,9-12H2,1-3H3,(H,30,34)(H,28,31,32)
InChIKeyMQMHSENZRYMGAY-UHFFFAOYSA-N
XLogP4.48
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 90461052) is 2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide is CCNc1nc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc(N2CCOCC2)n1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is MQMHSENZRYMGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c1-4-28-24-31-20(15-22(32-24)33-9-11-35-12-10-33)19-14-18(6-5-16(19)2)30-23(34)17-7-8-29-21(13-17)25(3,26)27/h5-8,13-15H,4,9-12H2,1-3H3,(H,30,34)(H,28,31,32).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90461052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).