[4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone

C31H42F2N8O2 — CID 71141676

IUPAC[4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone
SMILESCC(C)(O)C1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCC(C(=O)N5CCNCC5)CC4)c3n2)CC1
InChIInChI=1S/C31H42F2N8O2/c1-31(2,43)20-5-8-22(9-6-20)36-29-35-18-26-27(39-29)41(30(38-26)37-25-12-7-21(32)17-24(25)33)23-10-3-19(4-11-23)28(42)40-15-13-34-14-16-40/h7,12,17-20,22-23,34,43H,3-6,8-11,13-16H2,1-2H3,(H,37,38)(H,35,36,39)
InChIKeyAOJRHDSNIFORDQ-UHFFFAOYSA-N
MW596.73 g/mol
LogP4.75
Rot. Bonds7

About [4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone

[4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone (PubChem CID 71141676) has the molecular formula C31H42F2N8O2 and a molecular weight of 596.73 g/mol. Its IUPAC name is [4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone
PubChem CID71141676
Molecular FormulaC31H42F2N8O2
Molecular Weight596.73 g/mol
Exact Mass596.34
IUPAC Name[4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone
SMILESCC(C)(O)C1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCC(C(=O)N5CCNCC5)CC4)c3n2)CC1
InChIInChI=1S/C31H42F2N8O2/c1-31(2,43)20-5-8-22(9-6-20)36-29-35-18-26-27(39-29)41(30(38-26)37-25-12-7-21(32)17-24(25)33)23-10-3-19(4-11-23)28(42)40-15-13-34-14-16-40/h7,12,17-20,22-23,34,43H,3-6,8-11,13-16H2,1-2H3,(H,37,38)(H,35,36,39)
InChIKeyAOJRHDSNIFORDQ-UHFFFAOYSA-N
XLogP4.75
TPSA120.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone (CID 71141676) is [4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone is CC(C)(O)C1CCC(Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCC(C(=O)N5CCNCC5)CC4)c3n2)CC1.
What is the InChIKey of [4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone?
The InChIKey is AOJRHDSNIFORDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N8O2/c1-31(2,43)20-5-8-22(9-6-20)36-29-35-18-26-27(39-29)41(30(38-26)37-25-12-7-21(32)17-24(25)33)23-10-3-19(4-11-23)28(42)40-15-13-34-14-16-40/h7,12,17-20,22-23,34,43H,3-6,8-11,13-16H2,1-2H3,(H,37,38)(H,35,36,39).
What are the key properties of [4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone?
[4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone has a molecular weight of 596.73 g/mol, XLogP of 4.75, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-(2,4-difluoroanilino)-2-[[4-(2-hydroxypropan-2-yl)cyclohexyl]amino]purin-9-yl]cyclohexyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 71141676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).