3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione

C38H44N10O3 — CID 174230363

About 3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione

3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione (PubChem CID 174230363) has the molecular formula C38H44N10O3 and a molecular weight of 688.84 g/mol. Its IUPAC name is 3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione
• PubChem CID: 174230363
• Molecular Formula: C38H44N10O3
• Molecular Weight: 688.84 g/mol
• Exact Mass: 688.36
• IUPAC Name: 3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione
• SMILES: Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(CC3CCN(C5=CC(=O)N(C6CCCNC6=O)C5=O)CC3)CC4)ncc12
• InChI: InChI=1S/C38H44N10O3/c1-23-6-4-7-24(2)33(23)42-34-29-20-40-38(43-35(29)45(3)44-34)41-28-10-9-26-13-15-46(22-27(26)18-28)21-25-11-16-47(17-12-25)31-19-32(49)48(37(31)51)30-8-5-14-39-36(30)50/h4,6-7,9-10,18-20,25,30H,5,8,11-17,21-22H2,1-3H3,(H,39,50)(H,42,44)(H,40,41,43)
• InChIKey: NVMYSBOGPZDQBZ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.84
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione?

The IUPAC name of 3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione (CID 174230363) is 3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione.

What is the SMILES notation for 3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione?

The canonical SMILES for 3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(CC3CCN(C5=CC(=O)N(C6CCCNC6=O)C5=O)CC3)CC4)ncc12.

What is the InChIKey of 3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione?

The InChIKey is NVMYSBOGPZDQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N10O3/c1-23-6-4-7-24(2)33(23)42-34-29-20-40-38(43-35(29)45(3)44-34)41-28-10-9-26-13-15-46(22-27(26)18-28)21-25-11-16-47(17-12-25)31-19-32(49)48(37(31)51)30-8-5-14-39-36(30)50/h4,6-7,9-10,18-20,25,30H,5,8,11-17,21-22H2,1-3H3,(H,39,50)(H,42,44)(H,40,41,43).

What are the key properties of 3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione?

3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione has a molecular weight of 688.84 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]piperidin-1-yl]-1-(2-oxopiperidin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 174230363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).