N-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine

C22H16F3N5O3S — CID 46213215

IUPACN-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1
InChIInChI=1S/C22H16F3N5O3S/c23-22(24,25)33-19-7-3-4-8-20(19)34(31,32)30-11-16-18(12-30)27-13-28-21(16)29-15-9-14-5-1-2-6-17(14)26-10-15/h1-10,13H,11-12H2,(H,27,28,29)
InChIKeyFFQSDSUMXOLVPN-UHFFFAOYSA-N
MW487.46 g/mol
LogP4.37
Rot. Bonds5

About N-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine

N-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine (PubChem CID 46213215) has the molecular formula C22H16F3N5O3S and a molecular weight of 487.46 g/mol. Its IUPAC name is N-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine.

Molecular Properties

Compound NameN-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine
PubChem CID46213215
Molecular FormulaC22H16F3N5O3S
Molecular Weight487.46 g/mol
Exact Mass487.09
IUPAC NameN-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine
SMILESO=S(=O)(c1ccccc1OC(F)(F)F)N1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1
InChIInChI=1S/C22H16F3N5O3S/c23-22(24,25)33-19-7-3-4-8-20(19)34(31,32)30-11-16-18(12-30)27-13-28-21(16)29-15-9-14-5-1-2-6-17(14)26-10-15/h1-10,13H,11-12H2,(H,27,28,29)
InChIKeyFFQSDSUMXOLVPN-UHFFFAOYSA-N
XLogP4.37
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-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-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine?
The IUPAC name of N-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine (CID 46213215) is N-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine.
What is the SMILES notation for N-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine?
The canonical SMILES for N-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine is O=S(=O)(c1ccccc1OC(F)(F)F)N1Cc2ncnc(Nc3cnc4ccccc4c3)c2C1.
What is the InChIKey of N-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine?
The InChIKey is FFQSDSUMXOLVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3S/c23-22(24,25)33-19-7-3-4-8-20(19)34(31,32)30-11-16-18(12-30)27-13-28-21(16)29-15-9-14-5-1-2-6-17(14)26-10-15/h1-10,13H,11-12H2,(H,27,28,29).
What are the key properties of N-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine?
N-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine has a molecular weight of 487.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(trifluoromethoxy)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine is sourced from PubChem (CID 46213215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).