(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

C33H36N8O4 — CID 21308712

IUPAC(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccncc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H36N8O4/c1-2-35-31(44)28-26(42)27(43)32(45-28)41-20-38-25-29(39-33(40-30(25)41)36-18-15-21-13-16-34-17-14-21)37-19-24(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,16-17,20,24,26-28,32,42-43H,2,15,18-19H2,1H3,(H,35,44)(H2,36,37,39,40)/t26-,27+,28-,32+/m0/s1
InChIKeyFQEXFUWMDSWNCZ-CKXMCULTSA-N
MW608.70 g/mol
LogP2.88
Rot. Bonds12

About (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 21308712) has the molecular formula C33H36N8O4 and a molecular weight of 608.70 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID21308712
Molecular FormulaC33H36N8O4
Molecular Weight608.70 g/mol
Exact Mass608.29
IUPAC Name(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccncc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H36N8O4/c1-2-35-31(44)28-26(42)27(43)32(45-28)41-20-38-25-29(39-33(40-30(25)41)36-18-15-21-13-16-34-17-14-21)37-19-24(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,16-17,20,24,26-28,32,42-43H,2,15,18-19H2,1H3,(H,35,44)(H2,36,37,39,40)/t26-,27+,28-,32+/m0/s1
InChIKeyFQEXFUWMDSWNCZ-CKXMCULTSA-N
XLogP2.88
TPSA159.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)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,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide (CID 21308712) is (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4ccncc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is FQEXFUWMDSWNCZ-CKXMCULTSA-N. The full InChI is InChI=1S/C33H36N8O4/c1-2-35-31(44)28-26(42)27(43)32(45-28)41-20-38-25-29(39-33(40-30(25)41)36-18-15-21-13-16-34-17-14-21)37-19-24(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,16-17,20,24,26-28,32,42-43H,2,15,18-19H2,1H3,(H,35,44)(H2,36,37,39,40)/t26-,27+,28-,32+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 608.70 g/mol, XLogP of 2.88, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(2-pyridin-4-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 21308712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).