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

C35H43N9O3 — CID 11570963

IUPACN-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1C[C@@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H43N9O3/c1-21(2)34(47)39-26-17-27(31(46)30(26)45)44-20-38-29-32(40-28(23-11-7-5-8-12-23)24-13-9-6-10-14-24)41-35(42-33(29)44)36-16-15-25-18-43(19-37-25)22(3)4/h5-14,18-22,26-28,30-31,45-46H,15-17H2,1-4H3,(H,39,47)(H2,36,40,41,42)/t26-,27+,30+,31-/m0/s1
InChIKeyQNJSUVBYIDSLKU-WFFVHEBKSA-N
MW637.79 g/mol
LogP4.27
Rot. Bonds12

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

N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide (PubChem CID 11570963) has the molecular formula C35H43N9O3 and a molecular weight of 637.79 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide
PubChem CID11570963
Molecular FormulaC35H43N9O3
Molecular Weight637.79 g/mol
Exact Mass637.35
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1C[C@@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C35H43N9O3/c1-21(2)34(47)39-26-17-27(31(46)30(26)45)44-20-38-29-32(40-28(23-11-7-5-8-12-23)24-13-9-6-10-14-24)41-35(42-33(29)44)36-16-15-25-18-43(19-37-25)22(3)4/h5-14,18-22,26-28,30-31,45-46H,15-17H2,1-4H3,(H,39,47)(H2,36,40,41,42)/t26-,27+,30+,31-/m0/s1
InChIKeyQNJSUVBYIDSLKU-WFFVHEBKSA-N
XLogP4.27
TPSA155.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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

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Related Compounds

N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide
CID 11621722
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]cyclopropanecarboxamide
CID 46230239
[(1S,2R,3S,5R)-3-(cyclobutanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
CID 67019365
N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11498202
N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 24877821
N-[(1S,2R,3S)-4-[2-chloro-6-(3,3-diphenylpropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771084
N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide
CID 88576249
N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11505694
N-[(1S,2R,3S,4R)-4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]butanamide
CID 86622642
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630611
9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
CID 11614692
N-[(1S,2R,3S,4R)-4-[2-[2-(cyclohexylmethylidene)hydrazinyl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630748

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide (CID 11570963) is N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide is CC(C)C(=O)N[C@H]1C[C@@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide?
The InChIKey is QNJSUVBYIDSLKU-WFFVHEBKSA-N. The full InChI is InChI=1S/C35H43N9O3/c1-21(2)34(47)39-26-17-27(31(46)30(26)45)44-20-38-29-32(40-28(23-11-7-5-8-12-23)24-13-9-6-10-14-24)41-35(42-33(29)44)36-16-15-25-18-43(19-37-25)22(3)4/h5-14,18-22,26-28,30-31,45-46H,15-17H2,1-4H3,(H,39,47)(H2,36,40,41,42)/t26-,27+,30+,31-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide?
N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide has a molecular weight of 637.79 g/mol, XLogP of 4.27, 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-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide is sourced from PubChem (CID 11570963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).