N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide

C24H31N7O3 — CID 110155235

IUPACN-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCN(C(=O)c1cccc(OCCN2CCCC2)c1)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O
InChIInChI=1S/C24H31N7O3/c1-29(24(33)16-5-4-6-17(13-16)34-12-11-30-9-2-3-10-30)18-7-8-19(21(18)32)31-15-28-20-22(25)26-14-27-23(20)31/h4-6,13-15,18-19,21,32H,2-3,7-12H2,1H3,(H2,25,26,27)/t18-,19+,21+/m1/s1
InChIKeyLCOAJXPWHNXVEL-DYXWJJEUSA-N
MW465.56 g/mol
LogP1.72
Rot. Bonds7

About N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide

N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide (PubChem CID 110155235) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide
PubChem CID110155235
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC NameN-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCN(C(=O)c1cccc(OCCN2CCCC2)c1)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O
InChIInChI=1S/C24H31N7O3/c1-29(24(33)16-5-4-6-17(13-16)34-12-11-30-9-2-3-10-30)18-7-8-19(21(18)32)31-15-28-20-22(25)26-14-27-23(20)31/h4-6,13-15,18-19,21,32H,2-3,7-12H2,1H3,(H2,25,26,27)/t18-,19+,21+/m1/s1
InChIKeyLCOAJXPWHNXVEL-DYXWJJEUSA-N
XLogP1.72
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154629
N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
CID 110146002
4-amino-N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methylbutanamide
CID 110144786
N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110145732
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154639
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
(1R,2S,3S)-3-(6-aminopurin-9-yl)cyclopentane-1,2-diol;hydrochloride
CID 67400783
[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 110155297
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
N-[(1R,2R)-2-(6-aminopurin-9-yl)cyclopentyl]-3-chlorobenzamide
CID 10360939
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
3-[2-(3-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 61434873

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide?
The IUPAC name of N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide (CID 110155235) is N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide.
What is the SMILES notation for N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide?
The canonical SMILES for N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide is CN(C(=O)c1cccc(OCCN2CCCC2)c1)[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O.
What is the InChIKey of N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide?
The InChIKey is LCOAJXPWHNXVEL-DYXWJJEUSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-29(24(33)16-5-4-6-17(13-16)34-12-11-30-9-2-3-10-30)18-7-8-19(21(18)32)31-15-28-20-22(25)26-14-27-23(20)31/h4-6,13-15,18-19,21,32H,2-3,7-12H2,1H3,(H2,25,26,27)/t18-,19+,21+/m1/s1.
What are the key properties of N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide?
N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide has a molecular weight of 465.56 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide is sourced from PubChem (CID 110155235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).