N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C19H12ClF3N4O — CID 56851589

IUPACN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIInChI=1S/C19H12ClF3N4O/c20-14-9-12(27-18-17-15(6-7-24-17)25-10-26-18)4-5-16(14)28-13-3-1-2-11(8-13)19(21,22)23/h1-10,24H,(H,25,26,27)
InChIKeyWFWGCFGIGNLAGO-UHFFFAOYSA-N
MW404.78 g/mol
LogP6.17
Rot. Bonds4

About N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 56851589) has the molecular formula C19H12ClF3N4O and a molecular weight of 404.78 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID56851589
Molecular FormulaC19H12ClF3N4O
Molecular Weight404.78 g/mol
Exact Mass404.07
IUPAC NameN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIInChI=1S/C19H12ClF3N4O/c20-14-9-12(27-18-17-15(6-7-24-17)25-10-26-18)4-5-16(14)28-13-3-1-2-11(8-13)19(21,22)23/h1-10,24H,(H,25,26,27)
InChIKeyWFWGCFGIGNLAGO-UHFFFAOYSA-N
XLogP6.17
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.78
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 56851589) is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is FC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1.
What is the InChIKey of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is WFWGCFGIGNLAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O/c20-14-9-12(27-18-17-15(6-7-24-17)25-10-26-18)4-5-16(14)28-13-3-1-2-11(8-13)19(21,22)23/h1-10,24H,(H,25,26,27).
What are the key properties of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 404.78 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56851589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).