2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C42H48N10O3 — CID 172755544

About 2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 172755544) has the molecular formula C42H48N10O3 and a molecular weight of 740.91 g/mol. Its IUPAC name is 2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 172755544
• Molecular Formula: C42H48N10O3
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.39
• IUPAC Name: 2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: COc1ccc(C(=O)N2CCC(CC(=O)N3CCc4cc(Nc5ncc6c(Nc7c(C)cccc7C)nn(C)c6n5)ccc4C3)CC2)cc1N1C=CCNC1
• InChI: InChI=1S/C42H48N10O3/c1-27-7-5-8-28(2)38(27)46-39-34-24-44-42(47-40(34)49(3)48-39)45-33-11-9-32-25-51(20-15-30(32)22-33)37(53)21-29-13-18-50(19-14-29)41(54)31-10-12-36(55-4)35(23-31)52-17-6-16-43-26-52/h5-12,17,22-24,29,43H,13-16,18-21,25-26H2,1-4H3,(H,46,48)(H,44,45,47)
• InChIKey: KYVCXZGXWXRTBH-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 132.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 172755544) is 2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1ccc(C(=O)N2CCC(CC(=O)N3CCc4cc(Nc5ncc6c(Nc7c(C)cccc7C)nn(C)c6n5)ccc4C3)CC2)cc1N1C=CCNC1.

What is the InChIKey of 2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is KYVCXZGXWXRTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N10O3/c1-27-7-5-8-28(2)38(27)46-39-34-24-44-42(47-40(34)49(3)48-39)45-33-11-9-32-25-51(20-15-30(32)22-33)37(53)21-29-13-18-50(19-14-29)41(54)31-10-12-36(55-4)35(23-31)52-17-6-16-43-26-52/h5-12,17,22-24,29,43H,13-16,18-21,25-26H2,1-4H3,(H,46,48)(H,44,45,47).

What are the key properties of 2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 740.91 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(2,6-dihydro-1H-pyrimidin-3-yl)-4-methoxybenzoyl]piperidin-4-yl]-1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 172755544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).