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N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide

C23H29F2N7O2S — CID 143262171

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide
SMILESCS(=O)NC1CCC(Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C23H29F2N7O2S/c1-35(33)31-15-7-5-14(6-8-15)27-22-26-13-19-21(30-22)32(16-9-11-34-12-10-16)23(28-19)29-20-17(24)3-2-4-18(20)25/h2-4,13-16,31H,5-12H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyKTMCLQDQASMYEW-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.81
Rot. Bonds7

About N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide

N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide (PubChem CID 143262171) has the molecular formula C23H29F2N7O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide
PubChem CID143262171
Molecular FormulaC23H29F2N7O2S
Molecular Weight505.60 g/mol
Exact Mass505.21
IUPAC NameN-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide
SMILESCS(=O)NC1CCC(Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C23H29F2N7O2S/c1-35(33)31-15-7-5-14(6-8-15)27-22-26-13-19-21(30-22)32(16-9-11-34-12-10-16)23(28-19)29-20-17(24)3-2-4-18(20)25/h2-4,13-16,31H,5-12H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyKTMCLQDQASMYEW-UHFFFAOYSA-N
XLogP3.81
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide?
The IUPAC name of N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide (CID 143262171) is N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide.
What is the SMILES notation for N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide?
The canonical SMILES for N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide is CS(=O)NC1CCC(Nc2ncc3nc(Nc4c(F)cccc4F)n(C4CCOCC4)c3n2)CC1.
What is the InChIKey of N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide?
The InChIKey is KTMCLQDQASMYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O2S/c1-35(33)31-15-7-5-14(6-8-15)27-22-26-13-19-21(30-22)32(16-9-11-34-12-10-16)23(28-19)29-20-17(24)3-2-4-18(20)25/h2-4,13-16,31H,5-12H2,1H3,(H,28,29)(H,26,27,30).
What are the key properties of N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide?
N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide has a molecular weight of 505.60 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide is sourced from PubChem (CID 143262171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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