4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine

C24H28F2N8O4S — CID 46917653

IUPAC4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2ncn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIInChI=1S/C24H28F2N8O4S/c1-37-17-5-3-4-16-18(17)28-23(20(25)26)34(16)24-29-21(31-10-12-38-13-11-31)19-22(30-24)33(14-27-19)15-6-8-32(9-7-15)39(2,35)36/h3-5,14-15,20H,6-13H2,1-2H3
InChIKeyLKDKCDHDTHLANZ-UHFFFAOYSA-N
MW562.60 g/mol
LogP2.54
Rot. Bonds6

About 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine

4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine (PubChem CID 46917653) has the molecular formula C24H28F2N8O4S and a molecular weight of 562.60 g/mol. Its IUPAC name is 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine
PubChem CID46917653
Molecular FormulaC24H28F2N8O4S
Molecular Weight562.60 g/mol
Exact Mass562.19
IUPAC Name4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2ncn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIInChI=1S/C24H28F2N8O4S/c1-37-17-5-3-4-16-18(17)28-23(20(25)26)34(16)24-29-21(31-10-12-38-13-11-31)19-22(30-24)33(14-27-19)15-6-8-32(9-7-15)39(2,35)36/h3-5,14-15,20H,6-13H2,1-2H3
InChIKeyLKDKCDHDTHLANZ-UHFFFAOYSA-N
XLogP2.54
TPSA120.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine?
The IUPAC name of 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine (CID 46917653) is 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine.
What is the SMILES notation for 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine?
The canonical SMILES for 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2ncn(C3CCN(S(C)(=O)=O)CC3)c2n1.
What is the InChIKey of 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine?
The InChIKey is LKDKCDHDTHLANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N8O4S/c1-37-17-5-3-4-16-18(17)28-23(20(25)26)34(16)24-29-21(31-10-12-38-13-11-31)19-22(30-24)33(14-27-19)15-6-8-32(9-7-15)39(2,35)36/h3-5,14-15,20H,6-13H2,1-2H3.
What are the key properties of 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine?
4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine has a molecular weight of 562.60 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-9-(1-methylsulfonylpiperidin-4-yl)purin-6-yl]morpholine is sourced from PubChem (CID 46917653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).