6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide

C38H52N10O6 — CID 10169297

IUPAC6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-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)NCCNC(=O)NCCN(C(C)C)C(C)C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H52N10O6/c1-6-39-35(51)31-29(49)30(50)37(54-31)48-22-44-28-32(43-21-27(25-13-9-7-10-14-25)26-15-11-8-12-16-26)45-33(46-34(28)48)36(52)40-17-18-41-38(53)42-19-20-47(23(2)3)24(4)5/h7-16,22-24,27,29-31,37,49-50H,6,17-21H2,1-5H3,(H,39,51)(H,40,52)(H2,41,42,53)(H,43,45,46)/t29-,30+,31-,37+/m0/s1
InChIKeyCBXMPJBAKVKAMV-RBANDXJHSA-N
MW744.90 g/mol
LogP1.97
Rot. Bonds17

About 6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide

6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide (PubChem CID 10169297) has the molecular formula C38H52N10O6 and a molecular weight of 744.90 g/mol. Its IUPAC name is 6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide.

Molecular Properties

Compound Name6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
PubChem CID10169297
Molecular FormulaC38H52N10O6
Molecular Weight744.90 g/mol
Exact Mass744.41
IUPAC Name6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-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)NCCNC(=O)NCCN(C(C)C)C(C)C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H52N10O6/c1-6-39-35(51)31-29(49)30(50)37(54-31)48-22-44-28-32(43-21-27(25-13-9-7-10-14-25)26-15-11-8-12-16-26)45-33(46-34(28)48)36(52)40-17-18-41-38(53)42-19-20-47(23(2)3)24(4)5/h7-16,22-24,27,29-31,37,49-50H,6,17-21H2,1-5H3,(H,39,51)(H,40,52)(H2,41,42,53)(H,43,45,46)/t29-,30+,31-,37+/m0/s1
InChIKeyCBXMPJBAKVKAMV-RBANDXJHSA-N
XLogP1.97
TPSA207.89 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 51.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-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 6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?
The IUPAC name of 6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide (CID 10169297) is 6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide.
What is the SMILES notation for 6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?
The canonical SMILES for 6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-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)NCCNC(=O)NCCN(C(C)C)C(C)C)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?
The InChIKey is CBXMPJBAKVKAMV-RBANDXJHSA-N. The full InChI is InChI=1S/C38H52N10O6/c1-6-39-35(51)31-29(49)30(50)37(54-31)48-22-44-28-32(43-21-27(25-13-9-7-10-14-25)26-15-11-8-12-16-26)45-33(46-34(28)48)36(52)40-17-18-41-38(53)42-19-20-47(23(2)3)24(4)5/h7-16,22-24,27,29-31,37,49-50H,6,17-21H2,1-5H3,(H,39,51)(H,40,52)(H2,41,42,53)(H,43,45,46)/t29-,30+,31-,37+/m0/s1.
What are the key properties of 6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide?
6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide has a molecular weight of 744.90 g/mol, XLogP of 1.97, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-diphenylethylamino)-N-[2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide is sourced from PubChem (CID 10169297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).