6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine

C25H26F3N5 — CID 170207450

IUPAC6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESFC(F)(F)c1ccccc1Nc1cc(N2CCC(N3CCc4ccccc4C3)CC2)ncn1
InChIInChI=1S/C25H26F3N5/c26-25(27,28)21-7-3-4-8-22(21)31-23-15-24(30-17-29-23)32-13-10-20(11-14-32)33-12-9-18-5-1-2-6-19(18)16-33/h1-8,15,17,20H,9-14,16H2,(H,29,30,31)
InChIKeyVIPLXKYHGANTKO-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.27
Rot. Bonds4

About 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine

6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 170207450) has the molecular formula C25H26F3N5 and a molecular weight of 453.51 g/mol. Its IUPAC name is 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID170207450
Molecular FormulaC25H26F3N5
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESFC(F)(F)c1ccccc1Nc1cc(N2CCC(N3CCc4ccccc4C3)CC2)ncn1
InChIInChI=1S/C25H26F3N5/c26-25(27,28)21-7-3-4-8-22(21)31-23-15-24(30-17-29-23)32-13-10-20(11-14-32)33-12-9-18-5-1-2-6-19(18)16-33/h1-8,15,17,20H,9-14,16H2,(H,29,30,31)
InChIKeyVIPLXKYHGANTKO-UHFFFAOYSA-N
XLogP5.27
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]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 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 170207450) is 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine is FC(F)(F)c1ccccc1Nc1cc(N2CCC(N3CCc4ccccc4C3)CC2)ncn1.
What is the InChIKey of 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is VIPLXKYHGANTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5/c26-25(27,28)21-7-3-4-8-22(21)31-23-15-24(30-17-29-23)32-13-10-20(11-14-32)33-12-9-18-5-1-2-6-19(18)16-33/h1-8,15,17,20H,9-14,16H2,(H,29,30,31).
What are the key properties of 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 453.51 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 170207450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).