4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine

C24H29F2N9O3S — CID 44554863

IUPAC4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine
SMILESCS(=O)(=O)N1CCN(CCn2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C24H29F2N9O3S/c1-39(36,37)34-10-7-31(8-11-34)6-9-33-16-27-19-21(33)29-24(32-12-14-38-15-13-32)30-22(19)35-18-5-3-2-4-17(18)28-23(35)20(25)26/h2-5,16,20H,6-15H2,1H3
InChIKeyLXCGWYXXEKPLAA-UHFFFAOYSA-N
MW561.62 g/mol
LogP1.52
Rot. Bonds7

About 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine

4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine (PubChem CID 44554863) has the molecular formula C24H29F2N9O3S and a molecular weight of 561.62 g/mol. Its IUPAC name is 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine.

Molecular Properties

Compound Name4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine
PubChem CID44554863
Molecular FormulaC24H29F2N9O3S
Molecular Weight561.62 g/mol
Exact Mass561.21
IUPAC Name4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine
SMILESCS(=O)(=O)N1CCN(CCn2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C24H29F2N9O3S/c1-39(36,37)34-10-7-31(8-11-34)6-9-33-16-27-19-21(33)29-24(32-12-14-38-15-13-32)30-22(19)35-18-5-3-2-4-17(18)28-23(35)20(25)26/h2-5,16,20H,6-15H2,1H3
InChIKeyLXCGWYXXEKPLAA-UHFFFAOYSA-N
XLogP1.52
TPSA114.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine?
The IUPAC name of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine (CID 44554863) is 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine.
What is the SMILES notation for 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine?
The canonical SMILES for 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine is CS(=O)(=O)N1CCN(CCn2cnc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine?
The InChIKey is LXCGWYXXEKPLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N9O3S/c1-39(36,37)34-10-7-31(8-11-34)6-9-33-16-27-19-21(33)29-24(32-12-14-38-15-13-32)30-22(19)35-18-5-3-2-4-17(18)28-23(35)20(25)26/h2-5,16,20H,6-15H2,1H3.
What are the key properties of 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine?
4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine has a molecular weight of 561.62 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]purin-2-yl]morpholine is sourced from PubChem (CID 44554863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).