methyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate

C31H37N7O3 — CID 10209617

IUPACmethyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CNc3nc(NC4CCC(NC(C)=O)CC4)nc4c3ncn4C(C)C)cc2)cc1
InChIInChI=1S/C31H37N7O3/c1-19(2)38-18-33-27-28(36-31(37-29(27)38)35-26-15-13-25(14-16-26)34-20(3)39)32-17-21-5-7-22(8-6-21)23-9-11-24(12-10-23)30(40)41-4/h5-12,18-19,25-26H,13-17H2,1-4H3,(H,34,39)(H2,32,35,36,37)
InChIKeyIYBGTQOVQDGLMS-UHFFFAOYSA-N
MW555.68 g/mol
LogP5.33
Rot. Bonds9

About methyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate

methyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate (PubChem CID 10209617) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is methyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate
PubChem CID10209617
Molecular FormulaC31H37N7O3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Namemethyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CNc3nc(NC4CCC(NC(C)=O)CC4)nc4c3ncn4C(C)C)cc2)cc1
InChIInChI=1S/C31H37N7O3/c1-19(2)38-18-33-27-28(36-31(37-29(27)38)35-26-15-13-25(14-16-26)34-20(3)39)32-17-21-5-7-22(8-6-21)23-9-11-24(12-10-23)30(40)41-4/h5-12,18-19,25-26H,13-17H2,1-4H3,(H,34,39)(H2,32,35,36,37)
InChIKeyIYBGTQOVQDGLMS-UHFFFAOYSA-N
XLogP5.33
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate (CID 10209617) is methyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CNc3nc(NC4CCC(NC(C)=O)CC4)nc4c3ncn4C(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate?
The InChIKey is IYBGTQOVQDGLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-19(2)38-18-33-27-28(36-31(37-29(27)38)35-26-15-13-25(14-16-26)34-20(3)39)32-17-21-5-7-22(8-6-21)23-9-11-24(12-10-23)30(40)41-4/h5-12,18-19,25-26H,13-17H2,1-4H3,(H,34,39)(H2,32,35,36,37).
What are the key properties of methyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate?
methyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate has a molecular weight of 555.68 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[[2-[(4-acetamidocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 10209617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).