N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide

C25H31N7O4 — CID 110146002

IUPACN-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
SMILESCN(C(=O)c1ccc(OCCN2CCCC2=O)cc1)[C@@H]1CCC[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C25H31N7O4/c1-30(25(35)16-7-9-17(10-8-16)36-13-12-31-11-3-6-20(31)33)18-4-2-5-19(22(18)34)32-15-29-21-23(26)27-14-28-24(21)32/h7-10,14-15,18-19,22,34H,2-6,11-13H2,1H3,(H2,26,27,28)/t18-,19-,22-/m1/s1
InChIKeyDLWQEGKOFCPBFY-WOIUINJBSA-N
MW493.57 g/mol
LogP1.64
Rot. Bonds7

About N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide

N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide (PubChem CID 110146002) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
PubChem CID110146002
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC NameN-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
SMILESCN(C(=O)c1ccc(OCCN2CCCC2=O)cc1)[C@@H]1CCC[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C25H31N7O4/c1-30(25(35)16-7-9-17(10-8-16)36-13-12-31-11-3-6-20(31)33)18-4-2-5-19(22(18)34)32-15-29-21-23(26)27-14-28-24(21)32/h7-10,14-15,18-19,22,34H,2-6,11-13H2,1H3,(H2,26,27,28)/t18-,19-,22-/m1/s1
InChIKeyDLWQEGKOFCPBFY-WOIUINJBSA-N
XLogP1.64
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110155235
[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 110155297
4-amino-N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methylbutanamide
CID 110144786
4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide
CID 110153803
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzohydrazide
CID 55213254
N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 110154626
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methyl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154639
4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide
CID 110135216
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 110163667
2-[(1R,2S)-2-(6-aminopurin-9-yl)cyclopentyl]ethanol
CID 10681944
1-[2-(4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-one
CID 94689193
(1R,2S,3R,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 57098352

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
The IUPAC name of N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide (CID 110146002) is N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide.
What is the SMILES notation for N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
The canonical SMILES for N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide is CN(C(=O)c1ccc(OCCN2CCCC2=O)cc1)[C@@H]1CCC[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O.
What is the InChIKey of N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
The InChIKey is DLWQEGKOFCPBFY-WOIUINJBSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-30(25(35)16-7-9-17(10-8-16)36-13-12-31-11-3-6-20(31)33)18-4-2-5-19(22(18)34)32-15-29-21-23(26)27-14-28-24(21)32/h7-10,14-15,18-19,22,34H,2-6,11-13H2,1H3,(H2,26,27,28)/t18-,19-,22-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide?
N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide has a molecular weight of 493.57 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide is sourced from PubChem (CID 110146002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).