(5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine

C23H28F2N6O2 — CID 21036610

IUPAC(5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine
SMILESC[C@@H]1COC(C)(C)CN1c1cc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C23H28F2N6O2/c1-15-13-33-23(2,3)14-30(15)19-12-18(29-8-10-32-11-9-29)27-22(28-19)31-17-7-5-4-6-16(17)26-21(31)20(24)25/h4-7,12,15,20H,8-11,13-14H2,1-3H3/t15-/m1/s1
InChIKeyCTYJANXXNGTTGU-OAHLLOKOSA-N
MW458.51 g/mol
LogP3.59
Rot. Bonds4

About (5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine

(5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine (PubChem CID 21036610) has the molecular formula C23H28F2N6O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is (5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine.

Molecular Properties

Compound Name(5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine
PubChem CID21036610
Molecular FormulaC23H28F2N6O2
Molecular Weight458.51 g/mol
Exact Mass458.22
IUPAC Name(5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine
SMILESC[C@@H]1COC(C)(C)CN1c1cc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C23H28F2N6O2/c1-15-13-33-23(2,3)14-30(15)19-12-18(29-8-10-32-11-9-29)27-22(28-19)31-17-7-5-4-6-16(17)26-21(31)20(24)25/h4-7,12,15,20H,8-11,13-14H2,1-3H3/t15-/m1/s1
InChIKeyCTYJANXXNGTTGU-OAHLLOKOSA-N
XLogP3.59
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine?
The IUPAC name of (5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine (CID 21036610) is (5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine.
What is the SMILES notation for (5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine?
The canonical SMILES for (5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine is C[C@@H]1COC(C)(C)CN1c1cc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1.
What is the InChIKey of (5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine?
The InChIKey is CTYJANXXNGTTGU-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28F2N6O2/c1-15-13-33-23(2,3)14-30(15)19-12-18(29-8-10-32-11-9-29)27-22(28-19)31-17-7-5-4-6-16(17)26-21(31)20(24)25/h4-7,12,15,20H,8-11,13-14H2,1-3H3/t15-/m1/s1.
What are the key properties of (5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine?
(5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine has a molecular weight of 458.51 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]-2,2,5-trimethylmorpholine is sourced from PubChem (CID 21036610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).