ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate

C30H40N6O4 — CID 56595797

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate
SMILESC=CCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)OCC
InChIInChI=1S/C30H40N6O4/c1-6-17-31-26-25-27(35(20-32-25)19-24(37)39-7-2)34-28(33-26)36(29(38)40-30(3,4)5)18-21-13-15-23(16-14-21)22-11-9-8-10-12-22/h6,13-16,20,22H,1,7-12,17-19H2,2-5H3,(H,31,33,34)
InChIKeyKYNIJYHMNZUUFT-UHFFFAOYSA-N
MW548.69 g/mol
LogP5.98
Rot. Bonds10

About ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate (PubChem CID 56595797) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate
PubChem CID56595797
Molecular FormulaC30H40N6O4
Molecular Weight548.69 g/mol
Exact Mass548.31
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate
SMILESC=CCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)OCC
InChIInChI=1S/C30H40N6O4/c1-6-17-31-26-25-27(35(20-32-25)19-24(37)39-7-2)34-28(33-26)36(29(38)40-30(3,4)5)18-21-13-15-23(16-14-21)22-11-9-8-10-12-22/h6,13-16,20,22H,1,7-12,17-19H2,2-5H3,(H,31,33,34)
InChIKeyKYNIJYHMNZUUFT-UHFFFAOYSA-N
XLogP5.98
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate (CID 56595797) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate is C=CCNc1nc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)OC(C)(C)C)nc2c1ncn2CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate?
The InChIKey is KYNIJYHMNZUUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-6-17-31-26-25-27(35(20-32-25)19-24(37)39-7-2)34-28(33-26)36(29(38)40-30(3,4)5)18-21-13-15-23(16-14-21)22-11-9-8-10-12-22/h6,13-16,20,22H,1,7-12,17-19H2,2-5H3,(H,31,33,34).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate has a molecular weight of 548.69 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate is sourced from PubChem (CID 56595797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).