(2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide

C35H42N8O5 — CID 46876559

IUPAC(2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide
SMILESCc1ccc(C)c(Cn2cc(CCNc3ncnc4c3ncn4C3O[C@H](C(=O)NCCN4CCOCC4)[C@@H](O)[C@H]3O)c3ccccc32)c1
InChIInChI=1S/C35H42N8O5/c1-22-7-8-23(2)25(17-22)19-42-18-24(26-5-3-4-6-27(26)42)9-10-36-32-28-33(39-20-38-32)43(21-40-28)35-30(45)29(44)31(48-35)34(46)37-11-12-41-13-15-47-16-14-41/h3-8,17-18,20-21,29-31,35,44-45H,9-16,19H2,1-2H3,(H,37,46)(H,36,38,39)/t29-,30+,31-,35?/m0/s1
InChIKeyKOLFVPKBVMXAHE-RZWYSUJCSA-N
MW654.77 g/mol
LogP2.17
Rot. Bonds11

About (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide

(2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide (PubChem CID 46876559) has the molecular formula C35H42N8O5 and a molecular weight of 654.77 g/mol. Its IUPAC name is (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide
PubChem CID46876559
Molecular FormulaC35H42N8O5
Molecular Weight654.77 g/mol
Exact Mass654.33
IUPAC Name(2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide
SMILESCc1ccc(C)c(Cn2cc(CCNc3ncnc4c3ncn4C3O[C@H](C(=O)NCCN4CCOCC4)[C@@H](O)[C@H]3O)c3ccccc32)c1
InChIInChI=1S/C35H42N8O5/c1-22-7-8-23(2)25(17-22)19-42-18-24(26-5-3-4-6-27(26)42)9-10-36-32-28-33(39-20-38-32)43(21-40-28)35-30(45)29(44)31(48-35)34(46)37-11-12-41-13-15-47-16-14-41/h3-8,17-18,20-21,29-31,35,44-45H,9-16,19H2,1-2H3,(H,37,46)(H,36,38,39)/t29-,30+,31-,35?/m0/s1
InChIKeyKOLFVPKBVMXAHE-RZWYSUJCSA-N
XLogP2.17
TPSA151.82 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide (CID 46876559) is (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide is Cc1ccc(C)c(Cn2cc(CCNc3ncnc4c3ncn4C3O[C@H](C(=O)NCCN4CCOCC4)[C@@H](O)[C@H]3O)c3ccccc32)c1.
What is the InChIKey of (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide?
The InChIKey is KOLFVPKBVMXAHE-RZWYSUJCSA-N. The full InChI is InChI=1S/C35H42N8O5/c1-22-7-8-23(2)25(17-22)19-42-18-24(26-5-3-4-6-27(26)42)9-10-36-32-28-33(39-20-38-32)43(21-40-28)35-30(45)29(44)31(48-35)34(46)37-11-12-41-13-15-47-16-14-41/h3-8,17-18,20-21,29-31,35,44-45H,9-16,19H2,1-2H3,(H,37,46)(H,36,38,39)/t29-,30+,31-,35?/m0/s1.
What are the key properties of (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide?
(2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide has a molecular weight of 654.77 g/mol, XLogP of 2.17, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxy-N-(2-morpholin-4-ylethyl)oxolane-2-carboxamide is sourced from PubChem (CID 46876559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).