2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid

C29H27Cl3F3N7O5 — CID 87213603

IUPAC2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(CC(=O)Nc2ccc(Cl)cc2Cl)c(=O)c2c1nc(N1CCC3CNCC31)n2Cc1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26Cl3N7O3.C2HF3O2/c1-34-24-23(25(39)37(27(34)40)14-22(38)32-20-7-6-17(28)10-19(20)30)36(13-16-4-2-3-5-18(16)29)26(33-24)35-9-8-15-11-31-12-21(15)35;3-2(4,5)1(6)7/h2-7,10,15,21,31H,8-9,11-14H2,1H3,(H,32,38);(H,6,7)
InChIKeyJVXZNDCFOGJOSQ-UHFFFAOYSA-N
MW716.93 g/mol
LogP3.98
Rot. Bonds6

About 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid

2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 87213603) has the molecular formula C29H27Cl3F3N7O5 and a molecular weight of 716.93 g/mol. Its IUPAC name is 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID87213603
Molecular FormulaC29H27Cl3F3N7O5
Molecular Weight716.93 g/mol
Exact Mass715.11
IUPAC Name2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(CC(=O)Nc2ccc(Cl)cc2Cl)c(=O)c2c1nc(N1CCC3CNCC31)n2Cc1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26Cl3N7O3.C2HF3O2/c1-34-24-23(25(39)37(27(34)40)14-22(38)32-20-7-6-17(28)10-19(20)30)36(13-16-4-2-3-5-18(16)29)26(33-24)35-9-8-15-11-31-12-21(15)35;3-2(4,5)1(6)7/h2-7,10,15,21,31H,8-9,11-14H2,1H3,(H,32,38);(H,6,7)
InChIKeyJVXZNDCFOGJOSQ-UHFFFAOYSA-N
XLogP3.98
TPSA143.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.93
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid (CID 87213603) is 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid is Cn1c(=O)n(CC(=O)Nc2ccc(Cl)cc2Cl)c(=O)c2c1nc(N1CCC3CNCC31)n2Cc1ccccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is JVXZNDCFOGJOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl3N7O3.C2HF3O2/c1-34-24-23(25(39)37(27(34)40)14-22(38)32-20-7-6-17(28)10-19(20)30)36(13-16-4-2-3-5-18(16)29)26(33-24)35-9-8-15-11-31-12-21(15)35;3-2(4,5)1(6)7/h2-7,10,15,21,31H,8-9,11-14H2,1H3,(H,32,38);(H,6,7).
What are the key properties of 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid?
2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 716.93 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,4-dichlorophenyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87213603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).