N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide

C23H25FN8O4 — CID 110163639

IUPACN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
SMILESNc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)CCC2(c3ccc(F)cc3)NC(=O)NC2=O)[C@@H]1O
InChIInChI=1S/C23H25FN8O4/c24-13-6-4-12(5-7-13)23(21(35)30-22(36)31-23)9-8-16(33)29-14-2-1-3-15(18(14)34)32-11-28-17-19(25)26-10-27-20(17)32/h4-7,10-11,14-15,18,34H,1-3,8-9H2,(H,29,33)(H2,25,26,27)(H2,30,31,35,36)/t14-,15-,18-,23?/m0/s1
InChIKeyTXQVSZGUSOGAPQ-JYUSDSKYSA-N
MW496.50 g/mol
LogP0.63
Rot. Bonds6

About N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide

N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide (PubChem CID 110163639) has the molecular formula C23H25FN8O4 and a molecular weight of 496.50 g/mol. Its IUPAC name is N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
PubChem CID110163639
Molecular FormulaC23H25FN8O4
Molecular Weight496.50 g/mol
Exact Mass496.20
IUPAC NameN-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide
SMILESNc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)CCC2(c3ccc(F)cc3)NC(=O)NC2=O)[C@@H]1O
InChIInChI=1S/C23H25FN8O4/c24-13-6-4-12(5-7-13)23(21(35)30-22(36)31-23)9-8-16(33)29-14-2-1-3-15(18(14)34)32-11-28-17-19(25)26-10-27-20(17)32/h4-7,10-11,14-15,18,34H,1-3,8-9H2,(H,29,33)(H2,25,26,27)(H2,30,31,35,36)/t14-,15-,18-,23?/m0/s1
InChIKeyTXQVSZGUSOGAPQ-JYUSDSKYSA-N
XLogP0.63
TPSA177.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide
CID 155989856
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 110163664
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
CID 110163643
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154629
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 110163667
(1R,2S,3S)-3-(6-aminopurin-9-yl)cyclopentane-1,2-diol;hydrochloride
CID 67400783
(1R,2S,3R,4S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxamide
CID 57098352
N-[(1R,2R)-2-(6-aminopurin-9-yl)cyclopentyl]-3-chlorobenzamide
CID 10360939
2-[(1R,2S)-2-(6-aminopurin-9-yl)cyclopentyl]ethanol
CID 10681944
3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methylpropanamide
CID 110163970
(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675
4-amino-N-[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-N-methylbutanamide
CID 110144786

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide?
The IUPAC name of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide (CID 110163639) is N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide.
What is the SMILES notation for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide?
The canonical SMILES for N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide is Nc1ncnc2c1ncn2[C@H]1CCC[C@H](NC(=O)CCC2(c3ccc(F)cc3)NC(=O)NC2=O)[C@@H]1O.
What is the InChIKey of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide?
The InChIKey is TXQVSZGUSOGAPQ-JYUSDSKYSA-N. The full InChI is InChI=1S/C23H25FN8O4/c24-13-6-4-12(5-7-13)23(21(35)30-22(36)31-23)9-8-16(33)29-14-2-1-3-15(18(14)34)32-11-28-17-19(25)26-10-27-20(17)32/h4-7,10-11,14-15,18,34H,1-3,8-9H2,(H,29,33)(H2,25,26,27)(H2,30,31,35,36)/t14-,15-,18-,23?/m0/s1.
What are the key properties of N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide?
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide has a molecular weight of 496.50 g/mol, XLogP of 0.63, 6 rotatable bonds, 5 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-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]propanamide is sourced from PubChem (CID 110163639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).