N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide

C33H33ClN6O4 — CID 74831118

IUPACN-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide
SMILESO=C(COCc1ccccc1)NC1CC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C33H33ClN6O4/c34-33-38-31(35-17-24(22-12-6-2-7-13-22)23-14-8-3-9-15-23)28-32(39-33)40(20-36-28)26-16-25(29(42)30(26)43)37-27(41)19-44-18-21-10-4-1-5-11-21/h1-15,20,24-26,29-30,42-43H,16-19H2,(H,37,41)(H,35,38,39)
InChIKeyPYOIOUBQYZYSDF-UHFFFAOYSA-N
MW613.12 g/mol
LogP4.09
Rot. Bonds11

About N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide

N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide (PubChem CID 74831118) has the molecular formula C33H33ClN6O4 and a molecular weight of 613.12 g/mol. Its IUPAC name is N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide
PubChem CID74831118
Molecular FormulaC33H33ClN6O4
Molecular Weight613.12 g/mol
Exact Mass612.23
IUPAC NameN-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide
SMILESO=C(COCc1ccccc1)NC1CC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C33H33ClN6O4/c34-33-38-31(35-17-24(22-12-6-2-7-13-22)23-14-8-3-9-15-23)28-32(39-33)40(20-36-28)26-16-25(29(42)30(26)43)37-27(41)19-44-18-21-10-4-1-5-11-21/h1-15,20,24-26,29-30,42-43H,16-19H2,(H,37,41)(H,35,38,39)
InChIKeyPYOIOUBQYZYSDF-UHFFFAOYSA-N
XLogP4.09
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.12
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide?
The IUPAC name of N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide (CID 74831118) is N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide?
The canonical SMILES for N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide is O=C(COCc1ccccc1)NC1CC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(Cl)nc32)C(O)C1O.
What is the InChIKey of N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide?
The InChIKey is PYOIOUBQYZYSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN6O4/c34-33-38-31(35-17-24(22-12-6-2-7-13-22)23-14-8-3-9-15-23)28-32(39-33)40(20-36-28)26-16-25(29(42)30(26)43)37-27(41)19-44-18-21-10-4-1-5-11-21/h1-15,20,24-26,29-30,42-43H,16-19H2,(H,37,41)(H,35,38,39).
What are the key properties of N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide?
N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide has a molecular weight of 613.12 g/mol, XLogP of 4.09, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide is sourced from PubChem (CID 74831118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).