2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine

C21H26F2N8O3 — CID 56593677

IUPAC2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine
SMILESCNc1cc(OC)c2nc(C(F)F)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIInChI=1S/C21H26F2N8O3/c1-24-13-11-14-16(15(12-13)32-2)25-18(17(22)23)31(14)21-27-19(29-3-7-33-8-4-29)26-20(28-21)30-5-9-34-10-6-30/h11-12,17,24H,3-10H2,1-2H3
InChIKeyPPTQQODDLARVNH-UHFFFAOYSA-N
MW476.49 g/mol
LogP1.87
Rot. Bonds6

About 2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine

2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine (PubChem CID 56593677) has the molecular formula C21H26F2N8O3 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine.

Molecular Properties

Compound Name2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine
PubChem CID56593677
Molecular FormulaC21H26F2N8O3
Molecular Weight476.49 g/mol
Exact Mass476.21
IUPAC Name2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine
SMILESCNc1cc(OC)c2nc(C(F)F)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIInChI=1S/C21H26F2N8O3/c1-24-13-11-14-16(15(12-13)32-2)25-18(17(22)23)31(14)21-27-19(29-3-7-33-8-4-29)26-20(28-21)30-5-9-34-10-6-30/h11-12,17,24H,3-10H2,1-2H3
InChIKeyPPTQQODDLARVNH-UHFFFAOYSA-N
XLogP1.87
TPSA102.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine?
The IUPAC name of 2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine (CID 56593677) is 2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine.
What is the SMILES notation for 2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine?
The canonical SMILES for 2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine is CNc1cc(OC)c2nc(C(F)F)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1.
What is the InChIKey of 2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine?
The InChIKey is PPTQQODDLARVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N8O3/c1-24-13-11-14-16(15(12-13)32-2)25-18(17(22)23)31(14)21-27-19(29-3-7-33-8-4-29)26-20(28-21)30-5-9-34-10-6-30/h11-12,17,24H,3-10H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine?
2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine has a molecular weight of 476.49 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-7-methoxy-N-methylbenzimidazol-5-amine is sourced from PubChem (CID 56593677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).