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

C26H28F2N6O3 — CID 90463233

IUPACN-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(OC2CNC2)n1
InChIInChI=1S/C26H28F2N6O3/c1-16-3-4-18(31-24(35)17-5-6-30-22(11-17)26(2,27)28)12-20(16)21-13-23(34-7-9-36-10-8-34)33-25(32-21)37-19-14-29-15-19/h3-6,11-13,19,29H,7-10,14-15H2,1-2H3,(H,31,35)
InChIKeyTVRHCGFYBVGWPJ-UHFFFAOYSA-N
MW510.55 g/mol
LogP3.40
Rot. Bonds7

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

N-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 90463233) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
PubChem CID90463233
Molecular FormulaC26H28F2N6O3
Molecular Weight510.55 g/mol
Exact Mass510.22
IUPAC NameN-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(OC2CNC2)n1
InChIInChI=1S/C26H28F2N6O3/c1-16-3-4-18(31-24(35)17-5-6-30-22(11-17)26(2,27)28)12-20(16)21-13-23(34-7-9-36-10-8-34)33-25(32-21)37-19-14-29-15-19/h3-6,11-13,19,29H,7-10,14-15H2,1-2H3,(H,31,35)
InChIKeyTVRHCGFYBVGWPJ-UHFFFAOYSA-N
XLogP3.40
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 90463233) is N-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(OC2CNC2)n1.
What is the InChIKey of N-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The InChIKey is TVRHCGFYBVGWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-16-3-4-18(31-24(35)17-5-6-30-22(11-17)26(2,27)28)12-20(16)21-13-23(34-7-9-36-10-8-34)33-25(32-21)37-19-14-29-15-19/h3-6,11-13,19,29H,7-10,14-15H2,1-2H3,(H,31,35).
What are the key properties of N-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
N-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(azetidin-3-yloxy)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 90463233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).