ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate

C32H46N6O4 — CID 56595799

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCCC(C)C)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C32H46N6O4/c1-7-41-26(39)20-37-21-34-27-28(33-18-17-22(2)3)35-30(36-29(27)37)38(31(40)42-32(4,5)6)19-23-13-15-25(16-14-23)24-11-9-8-10-12-24/h13-16,21-22,24H,7-12,17-20H2,1-6H3,(H,33,35,36)
InChIKeyCLZBJXHHTJDLMW-UHFFFAOYSA-N
MW578.76 g/mol
LogP6.84
Rot. Bonds11

About ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate (PubChem CID 56595799) has the molecular formula C32H46N6O4 and a molecular weight of 578.76 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate
PubChem CID56595799
Molecular FormulaC32H46N6O4
Molecular Weight578.76 g/mol
Exact Mass578.36
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCCC(C)C)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C32H46N6O4/c1-7-41-26(39)20-37-21-34-27-28(33-18-17-22(2)3)35-30(36-29(27)37)38(31(40)42-32(4,5)6)19-23-13-15-25(16-14-23)24-11-9-8-10-12-24/h13-16,21-22,24H,7-12,17-20H2,1-6H3,(H,33,35,36)
InChIKeyCLZBJXHHTJDLMW-UHFFFAOYSA-N
XLogP6.84
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(3-methylbutylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate (CID 56595799) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(NCCC(C)C)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate?
The InChIKey is CLZBJXHHTJDLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O4/c1-7-41-26(39)20-37-21-34-27-28(33-18-17-22(2)3)35-30(36-29(27)37)38(31(40)42-32(4,5)6)19-23-13-15-25(16-14-23)24-11-9-8-10-12-24/h13-16,21-22,24H,7-12,17-20H2,1-6H3,(H,33,35,36).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate has a molecular weight of 578.76 g/mol, XLogP of 6.84, 11 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-(3-methylbutylamino)purin-9-yl]acetate is sourced from PubChem (CID 56595799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).