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

C21H24F2N6O2 — CID 90226403

IUPAC(3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(N2CCOCC2)cc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C21H24F2N6O2/c1-14-13-31-11-8-28(14)21-25-17(27-6-9-30-10-7-27)12-18(26-21)29-16-5-3-2-4-15(16)24-20(29)19(22)23/h2-5,12,14,19H,6-11,13H2,1H3/t14-/m0/s1
InChIKeyPAPFIRALOPPJDI-AWEZNQCLSA-N
MW430.46 g/mol
LogP2.81
Rot. Bonds4

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

(3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine (PubChem CID 90226403) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is (3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine
PubChem CID90226403
Molecular FormulaC21H24F2N6O2
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name(3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(N2CCOCC2)cc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C21H24F2N6O2/c1-14-13-31-11-8-28(14)21-25-17(27-6-9-30-10-7-27)12-18(26-21)29-16-5-3-2-4-15(16)24-20(29)19(22)23/h2-5,12,14,19H,6-11,13H2,1H3/t14-/m0/s1
InChIKeyPAPFIRALOPPJDI-AWEZNQCLSA-N
XLogP2.81
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine (CID 90226403) is (3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine is C[C@H]1COCCN1c1nc(N2CCOCC2)cc(-n2c(C(F)F)nc3ccccc32)n1.
What is the InChIKey of (3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine?
The InChIKey is PAPFIRALOPPJDI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c1-14-13-31-11-8-28(14)21-25-17(27-6-9-30-10-7-27)12-18(26-21)29-16-5-3-2-4-15(16)24-20(29)19(22)23/h2-5,12,14,19H,6-11,13H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine?
(3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine has a molecular weight of 430.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-methylmorpholine is sourced from PubChem (CID 90226403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).