3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one

C30H34N8O3 — CID 71235780

About 3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one

3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one (PubChem CID 71235780) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is 3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one
• PubChem CID: 71235780
• Molecular Formula: C30H34N8O3
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.28
• IUPAC Name: 3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one
• SMILES: CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCC6CC(C)(C)C(=O)N6)ccn5)n4)ccc3[nH]2)CC1
• InChI: InChI=1S/C30H34N8O3/c1-30(2)17-21(33-28(30)40)18-41-22-6-8-31-25(16-22)24-7-9-32-29(36-24)34-20-4-5-23-19(14-20)15-26(35-23)27(39)38-12-10-37(3)11-13-38/h4-9,14-16,21,35H,10-13,17-18H2,1-3H3,(H,33,40)(H,32,34,36)
• InChIKey: OHLPHJYPQRRJKV-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one?

The IUPAC name of 3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one (CID 71235780) is 3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one.

What is the SMILES notation for 3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one?

The canonical SMILES for 3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one is CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCC6CC(C)(C)C(=O)N6)ccn5)n4)ccc3[nH]2)CC1.

What is the InChIKey of 3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one?

The InChIKey is OHLPHJYPQRRJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-30(2)17-21(33-28(30)40)18-41-22-6-8-31-25(16-22)24-7-9-32-29(36-24)34-20-4-5-23-19(14-20)15-26(35-23)27(39)38-12-10-37(3)11-13-38/h4-9,14-16,21,35H,10-13,17-18H2,1-3H3,(H,33,40)(H,32,34,36).

What are the key properties of 3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one?

3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one has a molecular weight of 554.66 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-5-[[2-[2-[[2-(4-methylpiperazine-1-carbonyl)-1H-indol-5-yl]amino]pyrimidin-4-yl]-4-pyridinyl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 71235780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).