2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid

C31H37FN6O3 — CID 123738268

IUPAC2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
SMILESCC(C)(C)OCN(Cc1ccc(C2CCCCC2)cc1)c1nc(Nc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C31H37FN6O3/c1-31(2,3)41-20-38(17-21-9-11-23(12-10-21)22-7-5-4-6-8-22)30-35-28(34-25-15-13-24(32)14-16-25)27-29(36-30)37(19-33-27)18-26(39)40/h9-16,19,22H,4-8,17-18,20H2,1-3H3,(H,39,40)(H,34,35,36)
InChIKeyLJQBSFDMICDVRH-UHFFFAOYSA-N
MW560.67 g/mol
LogP6.62
Rot. Bonds10

About 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid (PubChem CID 123738268) has the molecular formula C31H37FN6O3 and a molecular weight of 560.67 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
PubChem CID123738268
Molecular FormulaC31H37FN6O3
Molecular Weight560.67 g/mol
Exact Mass560.29
IUPAC Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid
SMILESCC(C)(C)OCN(Cc1ccc(C2CCCCC2)cc1)c1nc(Nc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C31H37FN6O3/c1-31(2,3)41-20-38(17-21-9-11-23(12-10-21)22-7-5-4-6-8-22)30-35-28(34-25-15-13-24(32)14-16-25)27-29(36-30)37(19-33-27)18-26(39)40/h9-16,19,22H,4-8,17-18,20H2,1-3H3,(H,39,40)(H,34,35,36)
InChIKeyLJQBSFDMICDVRH-UHFFFAOYSA-N
XLogP6.62
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-yl]carbamate
CID 45482883
2-(2-((tert-butoxycarbonyl)(pentyl)amino)-6-(phenylamino)-9H-purin-9-yl)acetic acid
CID 53324423
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-(cyclohexylamino)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90325212
6-(((r)-1-Cyclobutylethyl)amino)-8-(4-isopropylpyridin-2-yl)-7-((trans-4-methylcyclohexyl)methyl)-7h-purine-2-carboxylic acid
CID 90325336
6-{[(1r)-1-Cyclobutyl-ethyl]amino}-8-[3-(1-methyl-ethyl)phenyl]-7-[4-(trifluoro-methyl)benzyl]-7h-purine-2-carboxylic acid
CID 90325537
6-{[(1r)-1-Cyclobutylethyl]amino}-8-[(1-pyridin-2-ylethyl)amino]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90318914
6-{[(1r)-1-Cyclobutylethyl]amino}-8-{[(1s)-1-(3-fluorophenyl)ethyl] amino}-7-[4-(trifluoromethypbenzyl]-7h-purine-2-carboxylic acid
CID 90325474
6-{[(1r)-1-Cyclobutylethyl]amino}-8-{[(1s)-1-phenylpropyl]amino}--7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 118558528
Tri-substituted purine derivative 1
CID 71770709
3-Phenyl-2-(9-phenyl-2-propoxy-9H-purin-6-ylamino)-propan-1-ol
CID 15667135
(2R)-3-phenyl-2-[(9-phenyl-2-propoxypurin-6-yl)amino]propan-1-ol
CID 15667136

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid (CID 123738268) is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid is CC(C)(C)OCN(Cc1ccc(C2CCCCC2)cc1)c1nc(Nc2ccc(F)cc2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
The InChIKey is LJQBSFDMICDVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3/c1-31(2,3)41-20-38(17-21-9-11-23(12-10-21)22-7-5-4-6-8-22)30-35-28(34-25-15-13-24(32)14-16-25)27-29(36-30)37(19-33-27)18-26(39)40/h9-16,19,22H,4-8,17-18,20H2,1-3H3,(H,39,40)(H,34,35,36).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid has a molecular weight of 560.67 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(4-fluoroanilino)purin-9-yl]acetic acid is sourced from PubChem (CID 123738268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).