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]-2-phenylacetamide

C40H45N9O3 — CID 46230241

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]-2-phenylacetamide
SMILESCC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)Cc5ccccc5)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C40H45N9O3/c1-26(2)48-23-30(43-24-48)18-19-41-40-46-38(42-22-31(28-14-8-4-9-15-28)29-16-10-5-11-17-29)35-39(47-40)49(25-44-35)33-21-32(36(51)37(33)52)45-34(50)20-27-12-6-3-7-13-27/h3-17,23-26,31-33,36-37,51-52H,18-22H2,1-2H3,(H,45,50)(H2,41,42,46,47)/t32-,33+,36+,37-/m0/s1
InChIKeyXXBBLDMMOUVMOK-PNAREQLXSA-N
MW699.86 g/mol
LogP4.90
Rot. Bonds14

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]-2-phenylacetamide

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]-2-phenylacetamide (PubChem CID 46230241) has the molecular formula C40H45N9O3 and a molecular weight of 699.86 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]-2-phenylacetamide.

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]-2-phenylacetamide
PubChem CID46230241
Molecular FormulaC40H45N9O3
Molecular Weight699.86 g/mol
Exact Mass699.36
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]-2-phenylacetamide
SMILESCC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)Cc5ccccc5)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C40H45N9O3/c1-26(2)48-23-30(43-24-48)18-19-41-40-46-38(42-22-31(28-14-8-4-9-15-28)29-16-10-5-11-17-29)35-39(47-40)49(25-44-35)33-21-32(36(51)37(33)52)45-34(50)20-27-12-6-3-7-13-27/h3-17,23-26,31-33,36-37,51-52H,18-22H2,1-2H3,(H,45,50)(H2,41,42,46,47)/t32-,33+,36+,37-/m0/s1
InChIKeyXXBBLDMMOUVMOK-PNAREQLXSA-N
XLogP4.90
TPSA155.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.86
LogP ≤ 54.90
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]-2-phenylacetamide 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]-2-phenylacetamide?
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]-2-phenylacetamide (CID 46230241) 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]-2-phenylacetamide.
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]-2-phenylacetamide?
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]-2-phenylacetamide is CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)Cc5ccccc5)[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]-2-phenylacetamide?
The InChIKey is XXBBLDMMOUVMOK-PNAREQLXSA-N. The full InChI is InChI=1S/C40H45N9O3/c1-26(2)48-23-30(43-24-48)18-19-41-40-46-38(42-22-31(28-14-8-4-9-15-28)29-16-10-5-11-17-29)35-39(47-40)49(25-44-35)33-21-32(36(51)37(33)52)45-34(50)20-27-12-6-3-7-13-27/h3-17,23-26,31-33,36-37,51-52H,18-22H2,1-2H3,(H,45,50)(H2,41,42,46,47)/t32-,33+,36+,37-/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]-2-phenylacetamide?
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]-2-phenylacetamide has a molecular weight of 699.86 g/mol, XLogP of 4.90, 14 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]-2-phenylacetamide is sourced from PubChem (CID 46230241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).