4-amino-N-[(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-(trifluoromethyl)benzamide

C21H24F3N9O4 — CID 162609573

About 4-amino-N-[(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-(trifluoromethyl)benzamide

4-amino-N-[(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-(trifluoromethyl)benzamide (PubChem CID 162609573) has the molecular formula C21H24F3N9O4 and a molecular weight of 523.48 g/mol. Its IUPAC name is 4-amino-N-[(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-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[(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-(trifluoromethyl)benzamide
• PubChem CID: 162609573
• Molecular Formula: C21H24F3N9O4
• Molecular Weight: 523.48 g/mol
• Exact Mass: 523.19
• IUPAC Name: 4-amino-N-[(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-(trifluoromethyl)benzamide
• SMILES: NC1=NC2C(CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4ccc(N)c(C(F)(F)F)c4)[C@@H](O)C23N1
• InChI: InChI=1S/C21H24F3N9O4/c22-21(23,24)9-5-8(1-2-10(9)25)17(37)28-12-7-33-19(27)29-11(6-32-13(34)3-4-14(32)35)15-20(33,16(12)36)31-18(26)30-15/h1-2,5,11-12,15-16,36H,3-4,6-7,25H2,(H2,27,29)(H,28,37)(H3,26,30,31)/t11?,12?,15?,16-,20?/m1/s1
• InChIKey: VQHABCSOAFWGJN-UZXUJZPASA-N
• XLogP: -2.11
• TPSA: 204.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.48
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(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-(trifluoromethyl)benzamide?

The IUPAC name of 4-amino-N-[(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-(trifluoromethyl)benzamide (CID 162609573) is 4-amino-N-[(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-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-amino-N-[(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-(trifluoromethyl)benzamide?

The canonical SMILES for 4-amino-N-[(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-(trifluoromethyl)benzamide is NC1=NC2C(CN3C(=O)CCC3=O)N=C(N)N3CC(NC(=O)c4ccc(N)c(C(F)(F)F)c4)[C@@H](O)C23N1.

What is the InChIKey of 4-amino-N-[(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-(trifluoromethyl)benzamide?

The InChIKey is VQHABCSOAFWGJN-UZXUJZPASA-N. The full InChI is InChI=1S/C21H24F3N9O4/c22-21(23,24)9-5-8(1-2-10(9)25)17(37)28-12-7-33-19(27)29-11(6-32-13(34)3-4-14(32)35)15-20(33,16(12)36)31-18(26)30-15/h1-2,5,11-12,15-16,36H,3-4,6-7,25H2,(H2,27,29)(H,28,37)(H3,26,30,31)/t11?,12?,15?,16-,20?/m1/s1.

What are the key properties of 4-amino-N-[(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-(trifluoromethyl)benzamide?

4-amino-N-[(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-(trifluoromethyl)benzamide has a molecular weight of 523.48 g/mol, XLogP of -2.11, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(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-(trifluoromethyl)benzamide is sourced from PubChem (CID 162609573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).