2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid

C31H34BrN5O5 — CID 56595946

IUPAC2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2cccc(Br)c2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C31H34BrN5O5/c1-31(2,3)42-30(40)37(17-20-12-14-22(15-13-20)21-8-5-4-6-9-21)29-34-27-26(33-19-36(27)18-25(38)39)28(35-29)41-24-11-7-10-23(32)16-24/h7,10-16,19,21H,4-6,8-9,17-18H2,1-3H3,(H,38,39)
InChIKeyQMBGILDNPKCZGH-UHFFFAOYSA-N
MW636.55 g/mol
LogP7.46
Rot. Bonds8

About 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid

2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid (PubChem CID 56595946) has the molecular formula C31H34BrN5O5 and a molecular weight of 636.55 g/mol. Its IUPAC name is 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid
PubChem CID56595946
Molecular FormulaC31H34BrN5O5
Molecular Weight636.55 g/mol
Exact Mass635.17
IUPAC Name2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2cccc(Br)c2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C31H34BrN5O5/c1-31(2,3)42-30(40)37(17-20-12-14-22(15-13-20)21-8-5-4-6-9-21)29-34-27-26(33-19-36(27)18-25(38)39)28(35-29)41-24-11-7-10-23(32)16-24/h7,10-16,19,21H,4-6,8-9,17-18H2,1-3H3,(H,38,39)
InChIKeyQMBGILDNPKCZGH-UHFFFAOYSA-N
XLogP7.46
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.55
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid (CID 56595946) is 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid is CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(Oc2cccc(Br)c2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid?
The InChIKey is QMBGILDNPKCZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN5O5/c1-31(2,3)42-30(40)37(17-20-12-14-22(15-13-20)21-8-5-4-6-9-21)29-34-27-26(33-19-36(27)18-25(38)39)28(35-29)41-24-11-7-10-23(32)16-24/h7,10-16,19,21H,4-6,8-9,17-18H2,1-3H3,(H,38,39).
What are the key properties of 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid?
2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid has a molecular weight of 636.55 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid is sourced from PubChem (CID 56595946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).