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]cyclobutanecarboxamide

C37H45N9O3 — CID 46230240

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]cyclobutanecarboxamide
SMILESCC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C37H45N9O3/c1-23(2)45-20-27(40-21-45)16-17-38-37-43-34(39-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(44-37)46(22-41-31)30-18-29(32(47)33(30)48)42-36(49)26-14-9-15-26/h3-8,10-13,20-23,26,28-30,32-33,47-48H,9,14-19H2,1-2H3,(H,42,49)(H2,38,39,43,44)/t29-,30+,32+,33-/m0/s1
InChIKeyCBCHGIXGPCYRNF-USMNODJMSA-N
MW663.83 g/mol
LogP4.45
Rot. Bonds13

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]cyclobutanecarboxamide

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]cyclobutanecarboxamide (PubChem CID 46230240) has the molecular formula C37H45N9O3 and a molecular weight of 663.83 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]cyclobutanecarboxamide.

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]cyclobutanecarboxamide
PubChem CID46230240
Molecular FormulaC37H45N9O3
Molecular Weight663.83 g/mol
Exact Mass663.36
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]cyclobutanecarboxamide
SMILESCC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C37H45N9O3/c1-23(2)45-20-27(40-21-45)16-17-38-37-43-34(39-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(44-37)46(22-41-31)30-18-29(32(47)33(30)48)42-36(49)26-14-9-15-26/h3-8,10-13,20-23,26,28-30,32-33,47-48H,9,14-19H2,1-2H3,(H,42,49)(H2,38,39,43,44)/t29-,30+,32+,33-/m0/s1
InChIKeyCBCHGIXGPCYRNF-USMNODJMSA-N
XLogP4.45
TPSA155.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.83
LogP ≤ 54.45
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]cyclobutanecarboxamide 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]cyclobutanecarboxamide?
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]cyclobutanecarboxamide (CID 46230240) 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]cyclobutanecarboxamide.
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]cyclobutanecarboxamide?
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]cyclobutanecarboxamide is CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[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]cyclobutanecarboxamide?
The InChIKey is CBCHGIXGPCYRNF-USMNODJMSA-N. The full InChI is InChI=1S/C37H45N9O3/c1-23(2)45-20-27(40-21-45)16-17-38-37-43-34(39-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(44-37)46(22-41-31)30-18-29(32(47)33(30)48)42-36(49)26-14-9-15-26/h3-8,10-13,20-23,26,28-30,32-33,47-48H,9,14-19H2,1-2H3,(H,42,49)(H2,38,39,43,44)/t29-,30+,32+,33-/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]cyclobutanecarboxamide?
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]cyclobutanecarboxamide has a molecular weight of 663.83 g/mol, XLogP of 4.45, 13 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]cyclobutanecarboxamide is sourced from PubChem (CID 46230240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).