N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C31H37N9O5 — CID 25264704

IUPACN-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(Nc4ccc(CC(=O)Nc5ccc(CC(=O)NCCN)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C31H37N9O5/c1-2-24(41)39-22-15-23(29(45)28(22)44)40-17-36-27-30(34-16-35-31(27)40)38-21-9-5-19(6-10-21)14-26(43)37-20-7-3-18(4-8-20)13-25(42)33-12-11-32/h3-10,16-17,22-23,28-29,44-45H,2,11-15,32H2,1H3,(H,33,42)(H,37,43)(H,39,41)(H,34,35,38)/t22-,23+,28+,29-/m0/s1
InChIKeyGWJJXROBCQIMCA-LAVAFMAYSA-N
MW615.70 g/mol
LogP0.93
Rot. Bonds12

About N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 25264704) has the molecular formula C31H37N9O5 and a molecular weight of 615.70 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID25264704
Molecular FormulaC31H37N9O5
Molecular Weight615.70 g/mol
Exact Mass615.29
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(Nc4ccc(CC(=O)Nc5ccc(CC(=O)NCCN)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C31H37N9O5/c1-2-24(41)39-22-15-23(29(45)28(22)44)40-17-36-27-30(34-16-35-31(27)40)38-21-9-5-19(6-10-21)14-26(43)37-20-7-3-18(4-8-20)13-25(42)33-12-11-32/h3-10,16-17,22-23,28-29,44-45H,2,11-15,32H2,1H3,(H,33,42)(H,37,43)(H,39,41)(H,34,35,38)/t22-,23+,28+,29-/m0/s1
InChIKeyGWJJXROBCQIMCA-LAVAFMAYSA-N
XLogP0.93
TPSA209.41 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 50.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide with MolForge

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Related Compounds

N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide
CID 22851632
2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide
CID 20703199
4-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethylcarbamothioylamino]benzenesulfonic acid
CID 46874862
tert-butyl (2R)-5-[[(1S,2S,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclopentyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 110145508
N-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24898400
N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide
CID 86622629
N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 87333330
N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771086
N-[(1S,2R,3S)-4-[2-chloro-6-(3,3-diphenylpropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771084
N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771617
(2S,3S,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 101033167
9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-N-ethyl-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purine-2-carboxamide
CID 59418823

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 25264704) is N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(Nc4ccc(CC(=O)Nc5ccc(CC(=O)NCCN)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is GWJJXROBCQIMCA-LAVAFMAYSA-N. The full InChI is InChI=1S/C31H37N9O5/c1-2-24(41)39-22-15-23(29(45)28(22)44)40-17-36-27-30(34-16-35-31(27)40)38-21-9-5-19(6-10-21)14-26(43)37-20-7-3-18(4-8-20)13-25(42)33-12-11-32/h3-10,16-17,22-23,28-29,44-45H,2,11-15,32H2,1H3,(H,33,42)(H,37,43)(H,39,41)(H,34,35,38)/t22-,23+,28+,29-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 615.70 g/mol, XLogP of 0.93, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 25264704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).