4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine

C26H27F2N7O — CID 24805167

IUPAC4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine
SMILESFC(F)c1nc2ccccc2n1-c1nc(-c2ccc(N3CCNCC3)cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C26H27F2N7O/c27-24(28)25-30-20-3-1-2-4-22(20)35(25)26-31-21(17-23(32-26)34-13-15-36-16-14-34)18-5-7-19(8-6-18)33-11-9-29-10-12-33/h1-8,17,24,29H,9-16H2
InChIKeyQPAXFMMOMFBQQJ-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.67
Rot. Bonds5

About 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine

4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine (PubChem CID 24805167) has the molecular formula C26H27F2N7O and a molecular weight of 491.55 g/mol. Its IUPAC name is 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine
PubChem CID24805167
Molecular FormulaC26H27F2N7O
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine
SMILESFC(F)c1nc2ccccc2n1-c1nc(-c2ccc(N3CCNCC3)cc2)cc(N2CCOCC2)n1
InChIInChI=1S/C26H27F2N7O/c27-24(28)25-30-20-3-1-2-4-22(20)35(25)26-31-21(17-23(32-26)34-13-15-36-16-14-34)18-5-7-19(8-6-18)33-11-9-29-10-12-33/h1-8,17,24,29H,9-16H2
InChIKeyQPAXFMMOMFBQQJ-UHFFFAOYSA-N
XLogP3.67
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine (CID 24805167) is 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine is FC(F)c1nc2ccccc2n1-c1nc(-c2ccc(N3CCNCC3)cc2)cc(N2CCOCC2)n1.
What is the InChIKey of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine?
The InChIKey is QPAXFMMOMFBQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O/c27-24(28)25-30-20-3-1-2-4-22(20)35(25)26-31-21(17-23(32-26)34-13-15-36-16-14-34)18-5-7-19(8-6-18)33-11-9-29-10-12-33/h1-8,17,24,29H,9-16H2.
What are the key properties of 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine?
4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine has a molecular weight of 491.55 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-piperazin-1-ylphenyl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 24805167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).