5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide

C32H39N11O4 — CID 137384981

IUPAC5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide
SMILESCCNC(=O)C1CCC(n2cnc3c(N)nc(NCCc4ccc(/C=C/c5nc6c(c(=O)n(CC)c(=O)n6CC)n5C)cc4)nc32)O1
InChIInChI=1S/C32H39N11O4/c1-5-34-29(44)21-13-15-23(47-21)43-18-36-24-26(33)38-31(39-27(24)43)35-17-16-20-10-8-19(9-11-20)12-14-22-37-28-25(40(22)4)30(45)42(7-3)32(46)41(28)6-2/h8-12,14,18,21,23H,5-7,13,15-17H2,1-4H3,(H,34,44)(H3,33,35,38,39)/b14-12+
InChIKeyKAJXUVBUDYAQBN-WYMLVPIESA-N
MW641.74 g/mol
LogP2.30
Rot. Bonds11

About 5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide

5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide (PubChem CID 137384981) has the molecular formula C32H39N11O4 and a molecular weight of 641.74 g/mol. Its IUPAC name is 5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide.

Molecular Properties

Compound Name5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide
PubChem CID137384981
Molecular FormulaC32H39N11O4
Molecular Weight641.74 g/mol
Exact Mass641.32
IUPAC Name5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide
SMILESCCNC(=O)C1CCC(n2cnc3c(N)nc(NCCc4ccc(/C=C/c5nc6c(c(=O)n(CC)c(=O)n6CC)n5C)cc4)nc32)O1
InChIInChI=1S/C32H39N11O4/c1-5-34-29(44)21-13-15-23(47-21)43-18-36-24-26(33)38-31(39-27(24)43)35-17-16-20-10-8-19(9-11-20)12-14-22-37-28-25(40(22)4)30(45)42(7-3)32(46)41(28)6-2/h8-12,14,18,21,23H,5-7,13,15-17H2,1-4H3,(H,34,44)(H3,33,35,38,39)/b14-12+
InChIKeyKAJXUVBUDYAQBN-WYMLVPIESA-N
XLogP2.30
TPSA181.80 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide?
The IUPAC name of 5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide (CID 137384981) is 5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide.
What is the SMILES notation for 5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide?
The canonical SMILES for 5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide is CCNC(=O)C1CCC(n2cnc3c(N)nc(NCCc4ccc(/C=C/c5nc6c(c(=O)n(CC)c(=O)n6CC)n5C)cc4)nc32)O1.
What is the InChIKey of 5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide?
The InChIKey is KAJXUVBUDYAQBN-WYMLVPIESA-N. The full InChI is InChI=1S/C32H39N11O4/c1-5-34-29(44)21-13-15-23(47-21)43-18-36-24-26(33)38-31(39-27(24)43)35-17-16-20-10-8-19(9-11-20)12-14-22-37-28-25(40(22)4)30(45)42(7-3)32(46)41(28)6-2/h8-12,14,18,21,23H,5-7,13,15-17H2,1-4H3,(H,34,44)(H3,33,35,38,39)/b14-12+.
What are the key properties of 5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide?
5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide has a molecular weight of 641.74 g/mol, XLogP of 2.30, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-2-[2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenyl]ethylamino]purin-9-yl]-N-ethyloxolane-2-carboxamide is sourced from PubChem (CID 137384981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).