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]-2,2-dimethylpropanamide

C37H47N9O3 — CID 24803315

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]-2,2-dimethylpropanamide
SMILESCC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C(C)(C)C)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C37H47N9O3/c1-23(2)45-20-26(40-21-45)16-17-38-36-43-33(39-19-27(24-12-8-6-9-13-24)25-14-10-7-11-15-25)30-34(44-36)46(22-41-30)29-18-28(31(47)32(29)48)42-35(49)37(3,4)5/h6-15,20-23,27-29,31-32,47-48H,16-19H2,1-5H3,(H,42,49)(H2,38,39,43,44)/t28-,29+,31+,32-/m0/s1
InChIKeyUVLGOYYWYHFWSY-XPZSDMQCSA-N
MW665.84 g/mol
LogP4.70
Rot. Bonds12

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]-2,2-dimethylpropanamide

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]-2,2-dimethylpropanamide (PubChem CID 24803315) has the molecular formula C37H47N9O3 and a molecular weight of 665.84 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]-2,2-dimethylpropanamide.

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]-2,2-dimethylpropanamide
PubChem CID24803315
Molecular FormulaC37H47N9O3
Molecular Weight665.84 g/mol
Exact Mass665.38
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]-2,2-dimethylpropanamide
SMILESCC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C(C)(C)C)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C37H47N9O3/c1-23(2)45-20-26(40-21-45)16-17-38-36-43-33(39-19-27(24-12-8-6-9-13-24)25-14-10-7-11-15-25)30-34(44-36)46(22-41-30)29-18-28(31(47)32(29)48)42-35(49)37(3,4)5/h6-15,20-23,27-29,31-32,47-48H,16-19H2,1-5H3,(H,42,49)(H2,38,39,43,44)/t28-,29+,31+,32-/m0/s1
InChIKeyUVLGOYYWYHFWSY-XPZSDMQCSA-N
XLogP4.70
TPSA155.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 54.70
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]-2,2-dimethylpropanamide 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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide (CID 24803315) 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]-2,2-dimethylpropanamide.
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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide is CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C(C)(C)C)[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]-2,2-dimethylpropanamide?
The InChIKey is UVLGOYYWYHFWSY-XPZSDMQCSA-N. The full InChI is InChI=1S/C37H47N9O3/c1-23(2)45-20-26(40-21-45)16-17-38-36-43-33(39-19-27(24-12-8-6-9-13-24)25-14-10-7-11-15-25)30-34(44-36)46(22-41-30)29-18-28(31(47)32(29)48)42-35(49)37(3,4)5/h6-15,20-23,27-29,31-32,47-48H,16-19H2,1-5H3,(H,42,49)(H2,38,39,43,44)/t28-,29+,31+,32-/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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide has a molecular weight of 665.84 g/mol, XLogP of 4.70, 12 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 24803315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).