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

C30H36N6O5 — CID 56595844

IUPAC2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(NCc2ccco2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C30H36N6O5/c1-30(2,3)41-29(39)36(17-20-11-13-22(14-12-20)21-8-5-4-6-9-21)28-33-26(31-16-23-10-7-15-40-23)25-27(34-28)35(19-32-25)18-24(37)38/h7,10-15,19,21H,4-6,8-9,16-18H2,1-3H3,(H,37,38)(H,31,33,34)
InChIKeyZKYCSLCXHAQFDU-UHFFFAOYSA-N
MW560.66 g/mol
LogP6.11
Rot. Bonds9

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

2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid (PubChem CID 56595844) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid
PubChem CID56595844
Molecular FormulaC30H36N6O5
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(NCc2ccco2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C30H36N6O5/c1-30(2,3)41-29(39)36(17-20-11-13-22(14-12-20)21-8-5-4-6-9-21)28-33-26(31-16-23-10-7-15-40-23)25-27(34-28)35(19-32-25)18-24(37)38/h7,10-15,19,21H,4-6,8-9,16-18H2,1-3H3,(H,37,38)(H,31,33,34)
InChIKeyZKYCSLCXHAQFDU-UHFFFAOYSA-N
XLogP6.11
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid (CID 56595844) is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid is CC(C)(C)OC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1nc(NCc2ccco2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid?
The InChIKey is ZKYCSLCXHAQFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-30(2,3)41-29(39)36(17-20-11-13-22(14-12-20)21-8-5-4-6-9-21)28-33-26(31-16-23-10-7-15-40-23)25-27(34-28)35(19-32-25)18-24(37)38/h7,10-15,19,21H,4-6,8-9,16-18H2,1-3H3,(H,37,38)(H,31,33,34).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid has a molecular weight of 560.66 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 56595844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).