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

C31H38N6O5 — CID 56596384

IUPAC2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid
SMILESCN(Cc1ccco1)c1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O
InChIInChI=1S/C31H38N6O5/c1-31(2,3)42-30(40)37(17-21-12-14-23(15-13-21)22-9-6-5-7-10-22)29-33-27(35(4)18-24-11-8-16-41-24)26-28(34-29)36(20-32-26)19-25(38)39/h8,11-16,20,22H,5-7,9-10,17-19H2,1-4H3,(H,38,39)
InChIKeyIVVNYXNIPDNEPN-UHFFFAOYSA-N
MW574.68 g/mol
LogP6.13
Rot. Bonds9

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

2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid (PubChem CID 56596384) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid
PubChem CID56596384
Molecular FormulaC31H38N6O5
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid
SMILESCN(Cc1ccco1)c1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O
InChIInChI=1S/C31H38N6O5/c1-31(2,3)42-30(40)37(17-21-12-14-23(15-13-21)22-9-6-5-7-10-22)29-33-27(35(4)18-24-11-8-16-41-24)26-28(34-29)36(20-32-26)19-25(38)39/h8,11-16,20,22H,5-7,9-10,17-19H2,1-4H3,(H,38,39)
InChIKeyIVVNYXNIPDNEPN-UHFFFAOYSA-N
XLogP6.13
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 56.13
H-Bond Donors ≤ 51
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-ylmethyl(methyl)amino]purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid (CID 56596384) is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]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-ylmethyl(methyl)amino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid is CN(Cc1ccco1)c1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid?
The InChIKey is IVVNYXNIPDNEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-31(2,3)42-30(40)37(17-21-12-14-23(15-13-21)22-9-6-5-7-10-22)29-33-27(35(4)18-24-11-8-16-41-24)26-28(34-29)36(20-32-26)19-25(38)39/h8,11-16,20,22H,5-7,9-10,17-19H2,1-4H3,(H,38,39).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetic acid has a molecular weight of 574.68 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 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-ylmethyl(methyl)amino]purin-9-yl]acetic acid is sourced from PubChem (CID 56596384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).