5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one

C42H47FN10O2 — CID 174230226

About 5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 174230226) has the molecular formula C42H47FN10O2 and a molecular weight of 742.90 g/mol. Its IUPAC name is 5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 174230226
• Molecular Formula: C42H47FN10O2
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.39
• IUPAC Name: 5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(CC3CCN(c5cc6c(cc5F)C(=O)N(C5CCCNC5=O)C6)CC3)CC4)ncc12
• InChI: InChI=1S/C42H47FN10O2/c1-25-6-4-7-26(2)37(25)47-38-33-21-45-42(48-39(33)50(3)49-38)46-31-10-9-28-13-15-51(23-29(28)18-31)22-27-11-16-52(17-12-27)36-19-30-24-53(35-8-5-14-44-40(35)54)41(55)32(30)20-34(36)43/h4,6-7,9-10,18-21,27,35H,5,8,11-17,22-24H2,1-3H3,(H,44,54)(H,47,49)(H,45,46,48)
• InChIKey: OSMIDNMWCXTTQX-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 123.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.90
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 174230226) is 5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CN(CC3CCN(c5cc6c(cc5F)C(=O)N(C5CCCNC5=O)C6)CC3)CC4)ncc12.

What is the InChIKey of 5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is OSMIDNMWCXTTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47FN10O2/c1-25-6-4-7-26(2)37(25)47-38-33-21-45-42(48-39(33)50(3)49-38)46-31-10-9-28-13-15-51(23-29(28)18-31)22-27-11-16-52(17-12-27)36-19-30-24-53(35-8-5-14-44-40(35)54)41(55)32(30)20-34(36)43/h4,6-7,9-10,18-21,27,35H,5,8,11-17,22-24H2,1-3H3,(H,44,54)(H,47,49)(H,45,46,48).

What are the key properties of 5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one?

5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 742.90 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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]-6-fluoro-2-(2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 174230226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).