[4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone

C24H30F2N8O — CID 70966026

IUPAC[4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CCC(n3c(Nc4ccc(F)cc4F)nc4cnc(N)nc43)CC2)CC1
InChIInChI=1S/C24H30F2N8O/c1-2-32-9-11-33(12-10-32)22(35)15-3-6-17(7-4-15)34-21-20(14-28-23(27)31-21)30-24(34)29-19-8-5-16(25)13-18(19)26/h5,8,13-15,17H,2-4,6-7,9-12H2,1H3,(H,29,30)(H2,27,28,31)
InChIKeyVBLSGBTUJSXOBB-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.33
Rot. Bonds5

About [4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone

[4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 70966026) has the molecular formula C24H30F2N8O and a molecular weight of 484.56 g/mol. Its IUPAC name is [4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID70966026
Molecular FormulaC24H30F2N8O
Molecular Weight484.56 g/mol
Exact Mass484.25
IUPAC Name[4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CCC(n3c(Nc4ccc(F)cc4F)nc4cnc(N)nc43)CC2)CC1
InChIInChI=1S/C24H30F2N8O/c1-2-32-9-11-33(12-10-32)22(35)15-3-6-17(7-4-15)34-21-20(14-28-23(27)31-21)30-24(34)29-19-8-5-16(25)13-18(19)26/h5,8,13-15,17H,2-4,6-7,9-12H2,1H3,(H,29,30)(H2,27,28,31)
InChIKeyVBLSGBTUJSXOBB-UHFFFAOYSA-N
XLogP3.33
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone (CID 70966026) is [4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)C2CCC(n3c(Nc4ccc(F)cc4F)nc4cnc(N)nc43)CC2)CC1.
What is the InChIKey of [4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is VBLSGBTUJSXOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N8O/c1-2-32-9-11-33(12-10-32)22(35)15-3-6-17(7-4-15)34-21-20(14-28-23(27)31-21)30-24(34)29-19-8-5-16(25)13-18(19)26/h5,8,13-15,17H,2-4,6-7,9-12H2,1H3,(H,29,30)(H2,27,28,31).
What are the key properties of [4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone?
[4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 484.56 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-8-(2,4-difluoroanilino)purin-9-yl]cyclohexyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 70966026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).