4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine

C25H32F2N6O3 — CID 162544094

IUPAC4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine
SMILESCCOc1cccc2c1nc(C(F)F)n2-c1cc(OCC2CCC(N)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C25H32F2N6O3/c1-2-35-19-5-3-4-18-22(19)31-24(23(26)27)33(18)20-14-21(36-15-16-6-8-17(28)9-7-16)30-25(29-20)32-10-12-34-13-11-32/h3-5,14,16-17,23H,2,6-13,15,28H2,1H3
InChIKeyBPLZOMBSSHKVQB-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.88
Rot. Bonds8

About 4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine

4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine (PubChem CID 162544094) has the molecular formula C25H32F2N6O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine
PubChem CID162544094
Molecular FormulaC25H32F2N6O3
Molecular Weight502.57 g/mol
Exact Mass502.25
IUPAC Name4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine
SMILESCCOc1cccc2c1nc(C(F)F)n2-c1cc(OCC2CCC(N)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C25H32F2N6O3/c1-2-35-19-5-3-4-18-22(19)31-24(23(26)27)33(18)20-14-21(36-15-16-6-8-17(28)9-7-16)30-25(29-20)32-10-12-34-13-11-32/h3-5,14,16-17,23H,2,6-13,15,28H2,1H3
InChIKeyBPLZOMBSSHKVQB-UHFFFAOYSA-N
XLogP3.88
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine?
The IUPAC name of 4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine (CID 162544094) is 4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine?
The canonical SMILES for 4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine is CCOc1cccc2c1nc(C(F)F)n2-c1cc(OCC2CCC(N)CC2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine?
The InChIKey is BPLZOMBSSHKVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O3/c1-2-35-19-5-3-4-18-22(19)31-24(23(26)27)33(18)20-14-21(36-15-16-6-8-17(28)9-7-16)30-25(29-20)32-10-12-34-13-11-32/h3-5,14,16-17,23H,2,6-13,15,28H2,1H3.
What are the key properties of 4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine?
4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine has a molecular weight of 502.57 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-(difluoromethyl)-4-ethoxybenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]cyclohexan-1-amine is sourced from PubChem (CID 162544094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).