2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one

C24H28F2N8O5S — CID 46917652

IUPAC2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2[nH]c(=O)n(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIInChI=1S/C24H28F2N8O5S/c1-38-16-5-3-4-15-17(16)27-22(19(25)26)34(15)23-29-20(31-10-12-39-13-11-31)18-21(30-23)33(24(35)28-18)14-6-8-32(9-7-14)40(2,36)37/h3-5,14,19H,6-13H2,1-2H3,(H,28,35)
InChIKeySZVFHMVERUGRRB-UHFFFAOYSA-N
MW578.60 g/mol
LogP1.84
Rot. Bonds6

About 2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one

2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one (PubChem CID 46917652) has the molecular formula C24H28F2N8O5S and a molecular weight of 578.60 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one
PubChem CID46917652
Molecular FormulaC24H28F2N8O5S
Molecular Weight578.60 g/mol
Exact Mass578.19
IUPAC Name2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2[nH]c(=O)n(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIInChI=1S/C24H28F2N8O5S/c1-38-16-5-3-4-15-17(16)27-22(19(25)26)34(15)23-29-20(31-10-12-39-13-11-31)18-21(30-23)33(24(35)28-18)14-6-8-32(9-7-14)40(2,36)37/h3-5,14,19H,6-13H2,1-2H3,(H,28,35)
InChIKeySZVFHMVERUGRRB-UHFFFAOYSA-N
XLogP1.84
TPSA140.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one?
The IUPAC name of 2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one (CID 46917652) is 2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one?
The canonical SMILES for 2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2[nH]c(=O)n(C3CCN(S(C)(=O)=O)CC3)c2n1.
What is the InChIKey of 2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one?
The InChIKey is SZVFHMVERUGRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N8O5S/c1-38-16-5-3-4-15-17(16)27-22(19(25)26)34(15)23-29-20(31-10-12-39-13-11-31)18-21(30-23)33(24(35)28-18)14-6-8-32(9-7-14)40(2,36)37/h3-5,14,19H,6-13H2,1-2H3,(H,28,35).
What are the key properties of 2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one?
2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one has a molecular weight of 578.60 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)-6-morpholin-4-yl-7H-purin-8-one is sourced from PubChem (CID 46917652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).