3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one

C25H29N9O — CID 136629581

About 3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one

3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one (PubChem CID 136629581) has the molecular formula C25H29N9O and a molecular weight of 471.57 g/mol. Its IUPAC name is 3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one
• PubChem CID: 136629581
• Molecular Formula: C25H29N9O
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.25
• IUPAC Name: 3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one
• SMILES: Cc1cccc2cc(CN3N=C(c4cn[nH]c4)C4C(N)=NC=NC43)n(C3CCN(C)CC3)c(=O)c12
• InChI: InChI=1S/C25H29N9O/c1-15-4-3-5-16-10-19(34(25(35)20(15)16)18-6-8-32(2)9-7-18)13-33-24-21(23(26)27-14-28-24)22(31-33)17-11-29-30-12-17/h3-5,10-12,14,18,21,24H,6-9,13H2,1-2H3,(H,29,30)(H2,26,27,28)
• InChIKey: SOFNWLRHSMOXDQ-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one (CID 136629581) is 3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one is Cc1cccc2cc(CN3N=C(c4cn[nH]c4)C4C(N)=NC=NC43)n(C3CCN(C)CC3)c(=O)c12.

What is the InChIKey of 3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one?

The InChIKey is SOFNWLRHSMOXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O/c1-15-4-3-5-16-10-19(34(25(35)20(15)16)18-6-8-32(2)9-7-18)13-33-24-21(23(26)27-14-28-24)22(31-33)17-11-29-30-12-17/h3-5,10-12,14,18,21,24H,6-9,13H2,1-2H3,(H,29,30)(H2,26,27,28).

What are the key properties of 3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one?

3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one has a molecular weight of 471.57 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(1H-pyrazol-4-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one is sourced from PubChem (CID 136629581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).