N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide

C21H23F3N8O5 — CID 145288306

IUPACN-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide
SMILESNC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc(OC(F)(F)F)c4)[C@@H](O)C23N1
InChIInChI=1S/C21H23F3N8O5/c22-21(23,24)37-10-3-1-2-9(6-10)17(36)27-12-8-32-19(26)28-11(7-31-13(33)4-5-14(31)34)15-20(32,16(12)35)30-18(25)29-15/h1-3,6,11-12,15-16,35H,4-5,7-8H2,(H2,26,28)(H,27,36)(H3,25,29,30)/t11-,12?,15?,16+,20?/m0/s1
InChIKeyRNQYUFCFKOYUPA-SQVURUCASA-N
MW524.46 g/mol
LogP-1.81
Rot. Bonds5

About N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide

N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 145288306) has the molecular formula C21H23F3N8O5 and a molecular weight of 524.46 g/mol. Its IUPAC name is N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide
PubChem CID145288306
Molecular FormulaC21H23F3N8O5
Molecular Weight524.46 g/mol
Exact Mass524.17
IUPAC NameN-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide
SMILESNC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc(OC(F)(F)F)c4)[C@@H](O)C23N1
InChIInChI=1S/C21H23F3N8O5/c22-21(23,24)37-10-3-1-2-9(6-10)17(36)27-12-8-32-19(26)28-11(7-31-13(33)4-5-14(31)34)15-20(32,16(12)35)30-18(25)29-15/h1-3,6,11-12,15-16,35H,4-5,7-8H2,(H2,26,28)(H,27,36)(H3,25,29,30)/t11-,12?,15?,16+,20?/m0/s1
InChIKeyRNQYUFCFKOYUPA-SQVURUCASA-N
XLogP-1.81
TPSA187.97 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide with MolForge

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Related Compounds

CID 69470889
CID 69470889
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CID 130335018
CID 130335018
CID 130335127
CID 130335127
CID 130343657
CID 130343657
CID 130343790
CID 130343790
CID 130344309
CID 130344309
CID 130344315
CID 130344315
CID 140804531
CID 140804531
CID 145288198
CID 145288198
CID 145288204
CID 145288204
CID 145288205
CID 145288205

Frequently Asked Questions

What is the IUPAC name of N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide (CID 145288306) is N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide is NC1=NC2[C@H](CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4cccc(OC(F)(F)F)c4)[C@@H](O)C23N1.
What is the InChIKey of N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide?
The InChIKey is RNQYUFCFKOYUPA-SQVURUCASA-N. The full InChI is InChI=1S/C21H23F3N8O5/c22-21(23,24)37-10-3-1-2-9(6-10)17(36)27-12-8-32-19(26)28-11(7-31-13(33)4-5-14(31)34)15-20(32,16(12)35)30-18(25)29-15/h1-3,6,11-12,15-16,35H,4-5,7-8H2,(H2,26,28)(H,27,36)(H3,25,29,30)/t11-,12?,15?,16+,20?/m0/s1.
What are the key properties of N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide?
N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 524.46 g/mol, XLogP of -1.81, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-9-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 145288306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).