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

C33H39N9O3 — CID 46230237

IUPACN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H39N9O3/c1-3-27(43)38-25-16-26(30(45)29(25)44)42-20-37-28-31(39-33(40-32(28)42)34-15-14-23-18-41(2)19-36-23)35-17-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-20,24-26,29-30,44-45H,3,14-17H2,1-2H3,(H,38,43)(H2,34,35,39,40)/t25-,26+,29+,30-/m0/s1
InChIKeyCEIXOLCMCOWYMV-MDULWEFBSA-N
MW609.74 g/mol
LogP3.02
Rot. Bonds12

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

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 46230237) has the molecular formula C33H39N9O3 and a molecular weight of 609.74 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID46230237
Molecular FormulaC33H39N9O3
Molecular Weight609.74 g/mol
Exact Mass609.32
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H39N9O3/c1-3-27(43)38-25-16-26(30(45)29(25)44)42-20-37-28-31(39-33(40-32(28)42)34-15-14-23-18-41(2)19-36-23)35-17-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-20,24-26,29-30,44-45H,3,14-17H2,1-2H3,(H,38,43)(H2,34,35,39,40)/t25-,26+,29+,30-/m0/s1
InChIKeyCEIXOLCMCOWYMV-MDULWEFBSA-N
XLogP3.02
TPSA155.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide 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-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 46230237) is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C)cn4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is CEIXOLCMCOWYMV-MDULWEFBSA-N. The full InChI is InChI=1S/C33H39N9O3/c1-3-27(43)38-25-16-26(30(45)29(25)44)42-20-37-28-31(39-33(40-32(28)42)34-15-14-23-18-41(2)19-36-23)35-17-24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,18-20,24-26,29-30,44-45H,3,14-17H2,1-2H3,(H,38,43)(H2,34,35,39,40)/t25-,26+,29+,30-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 609.74 g/mol, XLogP of 3.02, 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-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 46230237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).