2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

C16H17F3N4 — CID 56892638

IUPAC2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESCc1nc2c(c(NCCc3ccccc3C(F)(F)F)n1)CNC2
InChIInChI=1S/C16H17F3N4/c1-10-22-14-9-20-8-12(14)15(23-10)21-7-6-11-4-2-3-5-13(11)16(17,18)19/h2-5,20H,6-9H2,1H3,(H,21,22,23)
InChIKeyJSUXPARCTRGGSK-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.06
Rot. Bonds4

About 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 56892638) has the molecular formula C16H17F3N4 and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
PubChem CID56892638
Molecular FormulaC16H17F3N4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC Name2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESCc1nc2c(c(NCCc3ccccc3C(F)(F)F)n1)CNC2
InChIInChI=1S/C16H17F3N4/c1-10-22-14-9-20-8-12(14)15(23-10)21-7-6-11-4-2-3-5-13(11)16(17,18)19/h2-5,20H,6-9H2,1H3,(H,21,22,23)
InChIKeyJSUXPARCTRGGSK-UHFFFAOYSA-N
XLogP3.06
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-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 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine (CID 56892638) is 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine is Cc1nc2c(c(NCCc3ccccc3C(F)(F)F)n1)CNC2.
What is the InChIKey of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JSUXPARCTRGGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4/c1-10-22-14-9-20-8-12(14)15(23-10)21-7-6-11-4-2-3-5-13(11)16(17,18)19/h2-5,20H,6-9H2,1H3,(H,21,22,23).
What are the key properties of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 322.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56892638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).