[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate

C32H37FN6O4 — CID 71770334

IUPAC[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C32H37FN6O4/c1-32(2,3)30(41)43-20-42-26(40)18-39-19-35-27-28(36-25-15-13-24(33)14-16-25)37-31(38-29(27)39)34-17-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h9-16,19,22H,4-8,17-18,20H2,1-3H3,(H2,34,36,37,38)
InChIKeyNHJIDPOYFOOHFT-UHFFFAOYSA-N
MW588.68 g/mol
LogP6.46
Rot. Bonds10

About [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate

[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 71770334) has the molecular formula C32H37FN6O4 and a molecular weight of 588.68 g/mol. Its IUPAC name is [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID71770334
Molecular FormulaC32H37FN6O4
Molecular Weight588.68 g/mol
Exact Mass588.29
IUPAC Name[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C32H37FN6O4/c1-32(2,3)30(41)43-20-42-26(40)18-39-19-35-27-28(36-25-15-13-24(33)14-16-25)37-31(38-29(27)39)34-17-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h9-16,19,22H,4-8,17-18,20H2,1-3H3,(H2,34,36,37,38)
InChIKeyNHJIDPOYFOOHFT-UHFFFAOYSA-N
XLogP6.46
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate (CID 71770334) is [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is NHJIDPOYFOOHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O4/c1-32(2,3)30(41)43-20-42-26(40)18-39-19-35-27-28(36-25-15-13-24(33)14-16-25)37-31(38-29(27)39)34-17-21-9-11-23(12-10-21)22-7-5-4-6-8-22/h9-16,19,22H,4-8,17-18,20H2,1-3H3,(H2,34,36,37,38).
What are the key properties of [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate?
[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 588.68 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 71770334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).