1-[[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C26H28ClN9O — CID 136618767

About 1-[[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 136618767) has the molecular formula C26H28ClN9O and a molecular weight of 518.03 g/mol. Its IUPAC name is 1-[[8-chloro-1-(1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 136618767
• Molecular Formula: C26H28ClN9O
• Molecular Weight: 518.03 g/mol
• Exact Mass: 517.21
• IUPAC Name: 1-[[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)N1CCC(Oc2nc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(Cl)c23)CC1
• InChI: InChI=1S/C26H28ClN9O/c1-15(2)35-8-6-19(7-9-35)37-26-21-16(4-3-5-20(21)27)10-18(33-26)13-36-25-22(24(28)29-14-30-25)23(34-36)17-11-31-32-12-17/h3-5,10-12,14-15,19H,6-9,13H2,1-2H3,(H,31,32)(H2,28,29,30)
• InChIKey: TXXIAMBDVSQPRM-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.03
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[8-chloro-1-(1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 136618767) is 1-[[8-chloro-1-(1-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)N1CCC(Oc2nc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(Cl)c23)CC1.

What is the InChIKey of 1-[[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is TXXIAMBDVSQPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN9O/c1-15(2)35-8-6-19(7-9-35)37-26-21-16(4-3-5-20(21)27)10-18(33-26)13-36-25-22(24(28)29-14-30-25)23(34-36)17-11-31-32-12-17/h3-5,10-12,14-15,19H,6-9,13H2,1-2H3,(H,31,32)(H2,28,29,30).

What are the key properties of 1-[[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 518.03 g/mol, XLogP of 4.30, 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-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 136618767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).