7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one

C32H41BrN8O2 — CID 165391397

About 7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one

7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one (PubChem CID 165391397) has the molecular formula C32H41BrN8O2 and a molecular weight of 649.64 g/mol. Its IUPAC name is 7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
• PubChem CID: 165391397
• Molecular Formula: C32H41BrN8O2
• Molecular Weight: 649.64 g/mol
• Exact Mass: 648.25
• IUPAC Name: 7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3cccc4c3C(=O)N(C)C4)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C32H41BrN8O2/c1-5-21-17-26(28(43-4)18-27(21)41-11-9-23(10-12-41)40-15-13-38(2)14-16-40)36-32-34-19-24(33)30(37-32)35-25-8-6-7-22-20-39(3)31(42)29(22)25/h6-8,17-19,23H,5,9-16,20H2,1-4H3,(H2,34,35,36,37)
• InChIKey: WBRHWDBVEOFNDO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 89.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?

The IUPAC name of 7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one (CID 165391397) is 7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one is CCc1cc(Nc2ncc(Br)c(Nc3cccc4c3C(=O)N(C)C4)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?

The InChIKey is WBRHWDBVEOFNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41BrN8O2/c1-5-21-17-26(28(43-4)18-27(21)41-11-9-23(10-12-41)40-15-13-38(2)14-16-40)36-32-34-19-24(33)30(37-32)35-25-8-6-7-22-20-39(3)31(42)29(22)25/h6-8,17-19,23H,5,9-16,20H2,1-4H3,(H2,34,35,36,37).

What are the key properties of 7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one?

7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one has a molecular weight of 649.64 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-bromo-2-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 165391397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).