N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide

C41H47N9O3 — CID 46230242

IUPACN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide
SMILESCC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)CCc5ccccc5)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C41H47N9O3/c1-27(2)49-24-31(44-25-49)20-21-42-41-47-39(43-23-32(29-14-8-4-9-15-29)30-16-10-5-11-17-30)36-40(48-41)50(26-45-36)34-22-33(37(52)38(34)53)46-35(51)19-18-28-12-6-3-7-13-28/h3-17,24-27,32-34,37-38,52-53H,18-23H2,1-2H3,(H,46,51)(H2,42,43,47,48)/t33-,34+,37+,38-/m0/s1
InChIKeySFJJRUJFKBGBCP-MUPSXSOUSA-N
MW713.89 g/mol
LogP5.29
Rot. Bonds15

About N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide (PubChem CID 46230242) has the molecular formula C41H47N9O3 and a molecular weight of 713.89 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide
PubChem CID46230242
Molecular FormulaC41H47N9O3
Molecular Weight713.89 g/mol
Exact Mass713.38
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide
SMILESCC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)CCc5ccccc5)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C41H47N9O3/c1-27(2)49-24-31(44-25-49)20-21-42-41-47-39(43-23-32(29-14-8-4-9-15-29)30-16-10-5-11-17-30)36-40(48-41)50(26-45-36)34-22-33(37(52)38(34)53)46-35(51)19-18-28-12-6-3-7-13-28/h3-17,24-27,32-34,37-38,52-53H,18-23H2,1-2H3,(H,46,51)(H2,42,43,47,48)/t33-,34+,37+,38-/m0/s1
InChIKeySFJJRUJFKBGBCP-MUPSXSOUSA-N
XLogP5.29
TPSA155.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.89
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide (CID 46230242) is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide is CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)CCc5ccccc5)[C@@H](O)[C@H]4O)c3n2)c1.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide?
The InChIKey is SFJJRUJFKBGBCP-MUPSXSOUSA-N. The full InChI is InChI=1S/C41H47N9O3/c1-27(2)49-24-31(44-25-49)20-21-42-41-47-39(43-23-32(29-14-8-4-9-15-29)30-16-10-5-11-17-30)36-40(48-41)50(26-45-36)34-22-33(37(52)38(34)53)46-35(51)19-18-28-12-6-3-7-13-28/h3-17,24-27,32-34,37-38,52-53H,18-23H2,1-2H3,(H,46,51)(H2,42,43,47,48)/t33-,34+,37+,38-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide?
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide has a molecular weight of 713.89 g/mol, XLogP of 5.29, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-phenylpropanamide is sourced from PubChem (CID 46230242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).