1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C25H26ClN9O — CID 136598398

About 1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 136598398) has the molecular formula C25H26ClN9O and a molecular weight of 504.00 g/mol. Its IUPAC name is 1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 136598398
• Molecular Formula: C25H26ClN9O
• Molecular Weight: 504.00 g/mol
• Exact Mass: 503.19
• IUPAC Name: 1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CCN1CCC(Oc2nc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(Cl)c23)CC1
• InChI: InChI=1S/C25H26ClN9O/c1-2-34-8-6-18(7-9-34)36-25-20-15(4-3-5-19(20)26)10-17(32-25)13-35-24-21(23(27)28-14-29-24)22(33-35)16-11-30-31-12-16/h3-5,10-12,14,18H,2,6-9,13H2,1H3,(H,30,31)(H2,27,28,29)
• InChIKey: AEQKDPWVQQZBDQ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.00
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 136598398) is 1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CCN1CCC(Oc2nc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(Cl)c23)CC1.

What is the InChIKey of 1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is AEQKDPWVQQZBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN9O/c1-2-34-8-6-18(7-9-34)36-25-20-15(4-3-5-19(20)26)10-17(32-25)13-35-24-21(23(27)28-14-29-24)22(33-35)16-11-30-31-12-16/h3-5,10-12,14,18H,2,6-9,13H2,1H3,(H,30,31)(H2,27,28,29).

What are the key properties of 1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 504.00 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-chloro-1-(1-ethylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 136598398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).