3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine

C26H33F3N8 — CID 166898243

About 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine

3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine (PubChem CID 166898243) has the molecular formula C26H33F3N8 and a molecular weight of 514.60 g/mol. Its IUPAC name is 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine.

Molecular Properties

• Compound Name: 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine
• PubChem CID: 166898243
• Molecular Formula: C26H33F3N8
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.28
• IUPAC Name: 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine
• SMILES: C=C(C)N1CCC(Nc2nc(C(F)(F)F)nc3c(NCCCN4CCc5ccccc5C4)n[nH]c23)CC1
• InChI: InChI=1S/C26H33F3N8/c1-17(2)37-14-9-20(10-15-37)31-24-22-21(32-25(33-24)26(27,28)29)23(35-34-22)30-11-5-12-36-13-8-18-6-3-4-7-19(18)16-36/h3-4,6-7,20H,1,5,8-16H2,2H3,(H2,30,34,35)(H,31,32,33)
• InChIKey: LARFAXCILWXKKE-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 85.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine?

The IUPAC name of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine (CID 166898243) is 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine.

What is the SMILES notation for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine?

The canonical SMILES for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine is C=C(C)N1CCC(Nc2nc(C(F)(F)F)nc3c(NCCCN4CCc5ccccc5C4)n[nH]c23)CC1.

What is the InChIKey of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine?

The InChIKey is LARFAXCILWXKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N8/c1-17(2)37-14-9-20(10-15-37)31-24-22-21(32-25(33-24)26(27,28)29)23(35-34-22)30-11-5-12-36-13-8-18-6-3-4-7-19(18)16-36/h3-4,6-7,20H,1,5,8-16H2,2H3,(H2,30,34,35)(H,31,32,33).

What are the key properties of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine?

3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine has a molecular weight of 514.60 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-7-N-(1-prop-1-en-2-ylpiperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidine-3,7-diamine is sourced from PubChem (CID 166898243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).