4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol

C20H24F2N6O — CID 57392738

IUPAC4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol
SMILESCC(C)Nc1ncc2nc(Nc3c(F)cccc3F)n(C3CCC(O)CC3)c2n1
InChIInChI=1S/C20H24F2N6O/c1-11(2)24-19-23-10-16-18(27-19)28(12-6-8-13(29)9-7-12)20(25-16)26-17-14(21)4-3-5-15(17)22/h3-5,10-13,29H,6-9H2,1-2H3,(H,25,26)(H,23,24,27)
InChIKeySFDUUFDVJHFBRB-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.14
Rot. Bonds5

About 4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol

4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol (PubChem CID 57392738) has the molecular formula C20H24F2N6O and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol
PubChem CID57392738
Molecular FormulaC20H24F2N6O
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC Name4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol
SMILESCC(C)Nc1ncc2nc(Nc3c(F)cccc3F)n(C3CCC(O)CC3)c2n1
InChIInChI=1S/C20H24F2N6O/c1-11(2)24-19-23-10-16-18(27-19)28(12-6-8-13(29)9-7-12)20(25-16)26-17-14(21)4-3-5-15(17)22/h3-5,10-13,29H,6-9H2,1-2H3,(H,25,26)(H,23,24,27)
InChIKeySFDUUFDVJHFBRB-UHFFFAOYSA-N
XLogP4.14
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol?
The IUPAC name of 4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol (CID 57392738) is 4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol is CC(C)Nc1ncc2nc(Nc3c(F)cccc3F)n(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol?
The InChIKey is SFDUUFDVJHFBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O/c1-11(2)24-19-23-10-16-18(27-19)28(12-6-8-13(29)9-7-12)20(25-16)26-17-14(21)4-3-5-15(17)22/h3-5,10-13,29H,6-9H2,1-2H3,(H,25,26)(H,23,24,27).
What are the key properties of 4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol?
4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol has a molecular weight of 402.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexan-1-ol is sourced from PubChem (CID 57392738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).