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

C23H29F2N7O3S — CID 57399682

IUPACN-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C23H29F2N7O3S/c1-36(33,34)31-16-5-3-15(4-6-16)27-22-26-13-20-21(30-22)32(17-8-10-35-11-9-17)23(29-20)28-19-7-2-14(24)12-18(19)25/h2,7,12-13,15-17,31H,3-6,8-11H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyIHQQQWLUGXQOPI-UHFFFAOYSA-N
MW521.59 g/mol
LogP3.47
Rot. Bonds7

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

N-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 57399682) has the molecular formula C23H29F2N7O3S and a molecular weight of 521.59 g/mol. Its IUPAC name is N-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID57399682
Molecular FormulaC23H29F2N7O3S
Molecular Weight521.59 g/mol
Exact Mass521.20
IUPAC NameN-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIInChI=1S/C23H29F2N7O3S/c1-36(33,34)31-16-5-3-15(4-6-16)27-22-26-13-20-21(30-22)32(17-8-10-35-11-9-17)23(29-20)28-19-7-2-14(24)12-18(19)25/h2,7,12-13,15-17,31H,3-6,8-11H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyIHQQQWLUGXQOPI-UHFFFAOYSA-N
XLogP3.47
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide (CID 57399682) is N-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide is CS(=O)(=O)NC1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1.
What is the InChIKey of N-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is IHQQQWLUGXQOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O3S/c1-36(33,34)31-16-5-3-15(4-6-16)27-22-26-13-20-21(30-22)32(17-8-10-35-11-9-17)23(29-20)28-19-7-2-14(24)12-18(19)25/h2,7,12-13,15-17,31H,3-6,8-11H2,1H3,(H,28,29)(H,26,27,30).
What are the key properties of N-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide?
N-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 521.59 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 57399682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).