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

C31H44N6O4 — CID 56595945

IUPAC2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetic acid
SMILESCCCCCCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O
InChIInChI=1S/C31H44N6O4/c1-5-6-7-11-18-32-27-26-28(36(21-33-26)20-25(38)39)35-29(34-27)37(30(40)41-31(2,3)4)19-22-14-16-24(17-15-22)23-12-9-8-10-13-23/h14-17,21,23H,5-13,18-20H2,1-4H3,(H,38,39)(H,32,34,35)
InChIKeyYIESSWGKPVKRKH-UHFFFAOYSA-N
MW564.73 g/mol
LogP6.89
Rot. Bonds12

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

2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetic acid (PubChem CID 56595945) has the molecular formula C31H44N6O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetic acid
PubChem CID56595945
Molecular FormulaC31H44N6O4
Molecular Weight564.73 g/mol
Exact Mass564.34
IUPAC Name2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetic acid
SMILESCCCCCCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)O
InChIInChI=1S/C31H44N6O4/c1-5-6-7-11-18-32-27-26-28(36(21-33-26)20-25(38)39)35-29(34-27)37(30(40)41-31(2,3)4)19-22-14-16-24(17-15-22)23-12-9-8-10-13-23/h14-17,21,23H,5-13,18-20H2,1-4H3,(H,38,39)(H,32,34,35)
InChIKeyYIESSWGKPVKRKH-UHFFFAOYSA-N
XLogP6.89
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(hexylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetic acid (CID 56595945) is 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetic acid is CCCCCCNc1nc(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-(hexylamino)purin-9-yl]acetic acid?
The InChIKey is YIESSWGKPVKRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O4/c1-5-6-7-11-18-32-27-26-28(36(21-33-26)20-25(38)39)35-29(34-27)37(30(40)41-31(2,3)4)19-22-14-16-24(17-15-22)23-12-9-8-10-13-23/h14-17,21,23H,5-13,18-20H2,1-4H3,(H,38,39)(H,32,34,35).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetic acid has a molecular weight of 564.73 g/mol, XLogP of 6.89, 12 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)oxycarbonyl]amino]-6-(hexylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 56595945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).