N-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine

C21H24ClF3N6 — CID 147327352

IUPACN-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine
SMILESCC(C)(C)Cc1ncc2nc(Nc3cc(Cl)cc(C(F)(F)F)c3)n(C3CCNC3)c2n1
InChIInChI=1S/C21H24ClF3N6/c1-20(2,3)9-17-27-11-16-18(30-17)31(15-4-5-26-10-15)19(29-16)28-14-7-12(21(23,24)25)6-13(22)8-14/h6-8,11,15,26H,4-5,9-10H2,1-3H3,(H,28,29)
InChIKeyDAZKDHHGTPJYSO-UHFFFAOYSA-N
MW452.91 g/mol
LogP5.37
Rot. Bonds4

About N-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine

N-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine (PubChem CID 147327352) has the molecular formula C21H24ClF3N6 and a molecular weight of 452.91 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine
PubChem CID147327352
Molecular FormulaC21H24ClF3N6
Molecular Weight452.91 g/mol
Exact Mass452.17
IUPAC NameN-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine
SMILESCC(C)(C)Cc1ncc2nc(Nc3cc(Cl)cc(C(F)(F)F)c3)n(C3CCNC3)c2n1
InChIInChI=1S/C21H24ClF3N6/c1-20(2,3)9-17-27-11-16-18(30-17)31(15-4-5-26-10-15)19(29-16)28-14-7-12(21(23,24)25)6-13(22)8-14/h6-8,11,15,26H,4-5,9-10H2,1-3H3,(H,28,29)
InChIKeyDAZKDHHGTPJYSO-UHFFFAOYSA-N
XLogP5.37
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine (CID 147327352) is N-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine is CC(C)(C)Cc1ncc2nc(Nc3cc(Cl)cc(C(F)(F)F)c3)n(C3CCNC3)c2n1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine?
The InChIKey is DAZKDHHGTPJYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N6/c1-20(2,3)9-17-27-11-16-18(30-17)31(15-4-5-26-10-15)19(29-16)28-14-7-12(21(23,24)25)6-13(22)8-14/h6-8,11,15,26H,4-5,9-10H2,1-3H3,(H,28,29).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine?
N-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine has a molecular weight of 452.91 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)-9-pyrrolidin-3-ylpurin-8-amine is sourced from PubChem (CID 147327352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).