8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid

C17H16ClF3N6O2 — CID 175734843

IUPAC8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncc2nc(-c3ccccc3Cl)n(C3CCNC3)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15ClN6.C2HF3O2/c16-11-4-2-1-3-10(11)13-20-12-8-19-15(17)21-14(12)22(13)9-5-6-18-7-9;3-2(4,5)1(6)7/h1-4,8-9,18H,5-7H2,(H2,17,19,21);(H,6,7)
InChIKeyPXOOEYIUAIAXIT-UHFFFAOYSA-N
MW428.80 g/mol
LogP2.90
Rot. Bonds2

About 8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid

8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 175734843) has the molecular formula C17H16ClF3N6O2 and a molecular weight of 428.80 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID175734843
Molecular FormulaC17H16ClF3N6O2
Molecular Weight428.80 g/mol
Exact Mass428.10
IUPAC Name8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncc2nc(-c3ccccc3Cl)n(C3CCNC3)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15ClN6.C2HF3O2/c16-11-4-2-1-3-10(11)13-20-12-8-19-15(17)21-14(12)22(13)9-5-6-18-7-9;3-2(4,5)1(6)7/h1-4,8-9,18H,5-7H2,(H2,17,19,21);(H,6,7)
InChIKeyPXOOEYIUAIAXIT-UHFFFAOYSA-N
XLogP2.90
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.80
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid (CID 175734843) is 8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid is Nc1ncc2nc(-c3ccccc3Cl)n(C3CCNC3)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PXOOEYIUAIAXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6.C2HF3O2/c16-11-4-2-1-3-10(11)13-20-12-8-19-15(17)21-14(12)22(13)9-5-6-18-7-9;3-2(4,5)1(6)7/h1-4,8-9,18H,5-7H2,(H2,17,19,21);(H,6,7).
What are the key properties of 8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid?
8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 428.80 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-9-pyrrolidin-3-ylpurin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175734843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).