N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide

C29H34N8O5 — CID 11192424

IUPACN-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H34N8O5/c1-2-31-27(40)23-21(38)22(39)29(42-23)37-16-34-20-24(35-25(36-26(20)37)28(41)32-14-13-30)33-15-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19,21-23,29,38-39H,2,13-15,30H2,1H3,(H,31,40)(H,32,41)(H,33,35,36)/t21-,22+,23-,29+/m0/s1
InChIKeyYMNZWLFPHCJDLQ-LQZKXZFMSA-N
MW574.64 g/mol
LogP0.51
Rot. Bonds11

About N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide

N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide (PubChem CID 11192424) has the molecular formula C29H34N8O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
PubChem CID11192424
Molecular FormulaC29H34N8O5
Molecular Weight574.64 g/mol
Exact Mass574.27
IUPAC NameN-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H34N8O5/c1-2-31-27(40)23-21(38)22(39)29(42-23)37-16-34-20-24(35-25(36-26(20)37)28(41)32-14-13-30)33-15-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19,21-23,29,38-39H,2,13-15,30H2,1H3,(H,31,40)(H,32,41)(H,33,35,36)/t21-,22+,23-,29+/m0/s1
InChIKeyYMNZWLFPHCJDLQ-LQZKXZFMSA-N
XLogP0.51
TPSA189.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 50.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide (CID 11192424) is N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCN)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?
The InChIKey is YMNZWLFPHCJDLQ-LQZKXZFMSA-N. The full InChI is InChI=1S/C29H34N8O5/c1-2-31-27(40)23-21(38)22(39)29(42-23)37-16-34-20-24(35-25(36-26(20)37)28(41)32-14-13-30)33-15-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19,21-23,29,38-39H,2,13-15,30H2,1H3,(H,31,40)(H,32,41)(H,33,35,36)/t21-,22+,23-,29+/m0/s1.
What are the key properties of N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?
N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide has a molecular weight of 574.64 g/mol, XLogP of 0.51, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide is sourced from PubChem (CID 11192424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).