acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate

C29H31FN6O4 — CID 71770580

IUPACacetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate
SMILESCC(=O)OCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C29H31FN6O4/c1-19(37)39-18-40-25(38)16-36-17-32-26-27(33-24-13-11-23(30)12-14-24)34-29(35-28(26)36)31-15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-14,17,21H,2-6,15-16,18H2,1H3,(H2,31,33,34,35)
InChIKeyBMKBFHHVPOAIDK-UHFFFAOYSA-N
MW546.60 g/mol
LogP5.43
Rot. Bonds10

About acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate

acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate (PubChem CID 71770580) has the molecular formula C29H31FN6O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate
PubChem CID71770580
Molecular FormulaC29H31FN6O4
Molecular Weight546.60 g/mol
Exact Mass546.24
IUPAC Nameacetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate
SMILESCC(=O)OCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C29H31FN6O4/c1-19(37)39-18-40-25(38)16-36-17-32-26-27(33-24-13-11-23(30)12-14-24)34-29(35-28(26)36)31-15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-14,17,21H,2-6,15-16,18H2,1H3,(H2,31,33,34,35)
InChIKeyBMKBFHHVPOAIDK-UHFFFAOYSA-N
XLogP5.43
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.43
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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Related Compounds

6-{[(1r)-1-Cyclobutylethyl]amino}-8-[4-(1-methylethyl)pyridin-2-yl]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 77847458
6-{[(1r)-1-Cyclobutylethyl]amino}-8-{[(1s)-1-(3-fluorophenyl)ethyl] amino}-7-[4-(trifluoromethypbenzyl]-7h-purine-2-carboxylic acid
CID 90325474
Tri-substituted purine derivative 1
CID 71770709
9-(3-fluorophenyl)-N-[(2-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-amine
CID 60196210
N-(4-fluorophenyl)-2-(methoxymethyl)-1-methyl-5-phenylimidazo[4,5-b]pyridin-6-amine
CID 134806081
[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(7H-purin-6-ylamino)propan-2-yl] acetate
CID 10075394
2-(2-((tert-butoxycarbonyl)(4-cyclohexylbenzyl)amino)-6-(isopentylamino)-9H-purin-9-yl)acetic acid
CID 46869118
2-(6-(benzylamino)-2-((4-cyclohexylbenzyl)amino)-9H-purin-9-yl)acetic acid
CID 53317803
2-(2-((4-cyclohexylbenzyl)amino)-6-(cyclopentylamino)-9H-purin-9-yl)acetic acid
CID 53317806
2-(6-(benzyl(methyl)amino)-2-((4-cyclohexylbenzyl)amino)-9H-purin-9-yl)acetic acid
CID 53320332
2-(6-(benzylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53320434
2-(2-((4-cyclohexylbenzyl)amino)-6-morpholino-9H-purin-9-yl)acetic acid
CID 53321740

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate?
The IUPAC name of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate (CID 71770580) is acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate.
What is the SMILES notation for acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate?
The canonical SMILES for acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate is CC(=O)OCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate?
The InChIKey is BMKBFHHVPOAIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O4/c1-19(37)39-18-40-25(38)16-36-17-32-26-27(33-24-13-11-23(30)12-14-24)34-29(35-28(26)36)31-15-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-14,17,21H,2-6,15-16,18H2,1H3,(H2,31,33,34,35).
What are the key properties of acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate?
acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate has a molecular weight of 546.60 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate is sourced from PubChem (CID 71770580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).