(2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C31H35N7O4 — CID 46876487

IUPAC(2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1OC(n2cnc3c(NCCc4cn(Cc5cc(C)ccc5C)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C31H35N7O4/c1-4-32-30(41)27-25(39)26(40)31(42-27)38-17-36-24-28(34-16-35-29(24)38)33-12-11-20-14-37(23-8-6-5-7-22(20)23)15-21-13-18(2)9-10-19(21)3/h5-10,13-14,16-17,25-27,31,39-40H,4,11-12,15H2,1-3H3,(H,32,41)(H,33,34,35)/t25-,26+,27-,31?/m0/s1
InChIKeyFCHGFGHOISOOIF-HMBWOLLMSA-N
MW569.67 g/mol
LogP2.86
Rot. Bonds9

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

(2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 46876487) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID46876487
Molecular FormulaC31H35N7O4
Molecular Weight569.67 g/mol
Exact Mass569.28
IUPAC Name(2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1OC(n2cnc3c(NCCc4cn(Cc5cc(C)ccc5C)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C31H35N7O4/c1-4-32-30(41)27-25(39)26(40)31(42-27)38-17-36-24-28(34-16-35-29(24)38)33-12-11-20-14-37(23-8-6-5-7-22(20)23)15-21-13-18(2)9-10-19(21)3/h5-10,13-14,16-17,25-27,31,39-40H,4,11-12,15H2,1-3H3,(H,32,41)(H,33,34,35)/t25-,26+,27-,31?/m0/s1
InChIKeyFCHGFGHOISOOIF-HMBWOLLMSA-N
XLogP2.86
TPSA139.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-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]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 46876487) is (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-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]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1OC(n2cnc3c(NCCc4cn(Cc5cc(C)ccc5C)c5ccccc45)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is FCHGFGHOISOOIF-HMBWOLLMSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-4-32-30(41)27-25(39)26(40)31(42-27)38-17-36-24-28(34-16-35-29(24)38)33-12-11-20-14-37(23-8-6-5-7-22(20)23)15-21-13-18(2)9-10-19(21)3/h5-10,13-14,16-17,25-27,31,39-40H,4,11-12,15H2,1-3H3,(H,32,41)(H,33,34,35)/t25-,26+,27-,31?/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]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R)-5-[6-[2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]ethylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 569.67 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 10 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]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 46876487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).