2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine

C22H27F2N7O — CID 166400468

About 2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine

2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 166400468) has the molecular formula C22H27F2N7O and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

• Compound Name: 2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine
• PubChem CID: 166400468
• Molecular Formula: C22H27F2N7O
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.22
• IUPAC Name: 2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine
• SMILES: Cn1ncc2c(N3CCCC(OCC(F)F)C3)nc(N3CCc4cccc(N)c4C3)nc21
• InChI: InChI=1S/C22H27F2N7O/c1-29-20-16(10-26-29)21(30-8-3-5-15(11-30)32-13-19(23)24)28-22(27-20)31-9-7-14-4-2-6-18(25)17(14)12-31/h2,4,6,10,15,19H,3,5,7-9,11-13,25H2,1H3
• InChIKey: KQBYSXBHQPMGAJ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 85.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine?

The IUPAC name of 2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine (CID 166400468) is 2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine.

What is the SMILES notation for 2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine?

The canonical SMILES for 2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine is Cn1ncc2c(N3CCCC(OCC(F)F)C3)nc(N3CCc4cccc(N)c4C3)nc21.

What is the InChIKey of 2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine?

The InChIKey is KQBYSXBHQPMGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7O/c1-29-20-16(10-26-29)21(30-8-3-5-15(11-30)32-13-19(23)24)28-22(27-20)31-9-7-14-4-2-6-18(25)17(14)12-31/h2,4,6,10,15,19H,3,5,7-9,11-13,25H2,1H3.

What are the key properties of 2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine?

2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 443.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(2,2-difluoroethoxy)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 166400468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).