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

C22H27F3N8O5 — CID 166717355

IUPACN-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4NC(N)NC43[C@@H]2O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F3N8O5/c1-38-11-5-9(4-10(6-11)22(23,24)25)18(37)28-13-8-33-20(27)29-12(7-32-14(34)2-3-15(32)35)16-21(33,17(13)36)31-19(26)30-16/h4-6,12-13,16-17,19,30-31,36H,2-3,7-8,26H2,1H3,(H2,27,29)(H,28,37)/t12-,13?,16?,17+,19?,21?/m0/s1
InChIKeyHBGBWNOEFDUTCP-SLZFKVKXSA-N
MW540.50 g/mol
LogP-2.17
Rot. Bonds5

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

N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide (PubChem CID 166717355) has the molecular formula C22H27F3N8O5 and a molecular weight of 540.50 g/mol. Its IUPAC name is N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
PubChem CID166717355
Molecular FormulaC22H27F3N8O5
Molecular Weight540.50 g/mol
Exact Mass540.21
IUPAC NameN-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide
SMILESCOc1cc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4NC(N)NC43[C@@H]2O)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F3N8O5/c1-38-11-5-9(4-10(6-11)22(23,24)25)18(37)28-13-8-33-20(27)29-12(7-32-14(34)2-3-15(32)35)16-21(33,17(13)36)31-19(26)30-16/h4-6,12-13,16-17,19,30-31,36H,2-3,7-8,26H2,1H3,(H2,27,29)(H,28,37)/t12-,13?,16?,17+,19?,21?/m0/s1
InChIKeyHBGBWNOEFDUTCP-SLZFKVKXSA-N
XLogP-2.17
TPSA187.64 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 5-2.17
H-Bond Donors ≤ 56
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-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide (CID 166717355) is N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide is COc1cc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4NC(N)NC43[C@@H]2O)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
The InChIKey is HBGBWNOEFDUTCP-SLZFKVKXSA-N. The full InChI is InChI=1S/C22H27F3N8O5/c1-38-11-5-9(4-10(6-11)22(23,24)25)18(37)28-13-8-33-20(27)29-12(7-32-14(34)2-3-15(32)35)16-21(33,17(13)36)31-19(26)30-16/h4-6,12-13,16-17,19,30-31,36H,2-3,7-8,26H2,1H3,(H2,27,29)(H,28,37)/t12-,13?,16?,17+,19?,21?/m0/s1.
What are the key properties of N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide?
N-[(4S,10R)-2,6-diamino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide has a molecular weight of 540.50 g/mol, XLogP of -2.17, 5 rotatable bonds, 6 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-1,2,3,3a,4,8,9,10-octahydropyrrolo[1,2-c]purin-9-yl]-3-methoxy-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166717355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).