(2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine

C22H26F2N6O2 — CID 10160702

IUPAC(2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine
SMILESC[C@H]1OCCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)[C@H]1C
InChIInChI=1S/C22H26F2N6O2/c1-14-15(2)32-12-9-29(14)19-13-18(28-7-10-31-11-8-28)26-22(27-19)30-17-6-4-3-5-16(17)25-21(30)20(23)24/h3-6,13-15,20H,7-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyXPOPLZFJCYHSIH-LSDHHAIUSA-N
MW444.49 g/mol
LogP3.20
Rot. Bonds4

About (2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine

(2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine (PubChem CID 10160702) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is (2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine.

Molecular Properties

Compound Name(2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine
PubChem CID10160702
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Name(2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine
SMILESC[C@H]1OCCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)[C@H]1C
InChIInChI=1S/C22H26F2N6O2/c1-14-15(2)32-12-9-29(14)19-13-18(28-7-10-31-11-8-28)26-22(27-19)30-17-6-4-3-5-16(17)25-21(30)20(23)24/h3-6,13-15,20H,7-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyXPOPLZFJCYHSIH-LSDHHAIUSA-N
XLogP3.20
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine?
The IUPAC name of (2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine (CID 10160702) is (2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine.
What is the SMILES notation for (2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine?
The canonical SMILES for (2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine is C[C@H]1OCCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)[C@H]1C.
What is the InChIKey of (2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine?
The InChIKey is XPOPLZFJCYHSIH-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-14-15(2)32-12-9-29(14)19-13-18(28-7-10-31-11-8-28)26-22(27-19)30-17-6-4-3-5-16(17)25-21(30)20(23)24/h3-6,13-15,20H,7-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine?
(2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine has a molecular weight of 444.49 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,3-dimethylmorpholine is sourced from PubChem (CID 10160702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).