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

C24H31N7O3 — CID 110154629

IUPACN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESNc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)c2cccc(OCCN3CCCC3)c2)[C@@H]1O
InChIInChI=1S/C24H31N7O3/c25-22-20-23(27-14-26-22)31(15-28-20)19-8-4-7-18(21(19)32)29-24(33)16-5-3-6-17(13-16)34-12-11-30-9-1-2-10-30/h3,5-6,13-15,18-19,21,32H,1-2,4,7-12H2,(H,29,33)(H2,25,26,27)/t18-,19-,21-/m0/s1
InChIKeySWQPEXZXRLYNMR-ZJOUEHCJSA-N
MW465.56 g/mol
LogP1.77
Rot. Bonds7

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

N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide (PubChem CID 110154629) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide
PubChem CID110154629
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC NameN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESNc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)c2cccc(OCCN3CCCC3)c2)[C@@H]1O
InChIInChI=1S/C24H31N7O3/c25-22-20-23(27-14-26-22)31(15-28-20)19-8-4-7-18(21(19)32)29-24(33)16-5-3-6-17(13-16)34-12-11-30-9-1-2-10-30/h3,5-6,13-15,18-19,21,32H,1-2,4,7-12H2,(H,29,33)(H2,25,26,27)/t18-,19-,21-/m0/s1
InChIKeySWQPEXZXRLYNMR-ZJOUEHCJSA-N
XLogP1.77
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methyl-3-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110155235
N-[(1R,2R)-2-(6-aminopurin-9-yl)cyclopentyl]-3-chlorobenzamide
CID 10360939
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 110163667
N-[(1R,2R,3R)-3-(2,6-diaminopurin-9-yl)-2-hydroxycyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 110154626
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide
CID 155989856
N-[(1R,2S,3R)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-N-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
CID 110146002
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110145734
4-(3-aminopropoxy)-N-[(1R,2S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]benzamide
CID 110135216
3-[2-(3-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 61434873
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-3-[2-(methylamino)ethoxy]benzamide
CID 110145684

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide?
The IUPAC name of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide (CID 110154629) is N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide.
What is the SMILES notation for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide?
The canonical SMILES for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide is Nc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)c2cccc(OCCN3CCCC3)c2)[C@@H]1O.
What is the InChIKey of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide?
The InChIKey is SWQPEXZXRLYNMR-ZJOUEHCJSA-N. The full InChI is InChI=1S/C24H31N7O3/c25-22-20-23(27-14-26-22)31(15-28-20)19-8-4-7-18(21(19)32)29-24(33)16-5-3-6-17(13-16)34-12-11-30-9-1-2-10-30/h3,5-6,13-15,18-19,21,32H,1-2,4,7-12H2,(H,29,33)(H2,25,26,27)/t18-,19-,21-/m0/s1.
What are the key properties of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide?
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide has a molecular weight of 465.56 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide is sourced from PubChem (CID 110154629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).