3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione

C30H30ClN9O4 — CID 176947869

About 3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione

3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione (PubChem CID 176947869) has the molecular formula C30H30ClN9O4 and a molecular weight of 616.08 g/mol. Its IUPAC name is 3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
• PubChem CID: 176947869
• Molecular Formula: C30H30ClN9O4
• Molecular Weight: 616.08 g/mol
• Exact Mass: 615.21
• IUPAC Name: 3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
• SMILES: [H]/N=C(/c1ccc(N2CCN(c3ncc(Cl)c(Nc4ccc5c(c4)CC(=O)N5C)n3)CC2=O)cc1NC)C1CCC(=O)NC1=O
• InChI: InChI=1S/C30H30ClN9O4/c1-33-22-13-18(4-5-19(22)27(32)20-6-8-24(41)36-29(20)44)40-10-9-39(15-26(40)43)30-34-14-21(31)28(37-30)35-17-3-7-23-16(11-17)12-25(42)38(23)2/h3-5,7,11,13-14,20,32-33H,6,8-10,12,15H2,1-2H3,(H,34,35,37)(H,36,41,44)/b32-27-
• InChIKey: KYTWFSGIVSQKHA-MXNGAVTRSA-N
• XLogP: 2.71
• TPSA: 163.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.08
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione (CID 176947869) is 3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione is [H]/N=C(/c1ccc(N2CCN(c3ncc(Cl)c(Nc4ccc5c(c4)CC(=O)N5C)n3)CC2=O)cc1NC)C1CCC(=O)NC1=O.

What is the InChIKey of 3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?

The InChIKey is KYTWFSGIVSQKHA-MXNGAVTRSA-N. The full InChI is InChI=1S/C30H30ClN9O4/c1-33-22-13-18(4-5-19(22)27(32)20-6-8-24(41)36-29(20)44)40-10-9-39(15-26(40)43)30-34-14-21(31)28(37-30)35-17-3-7-23-16(11-17)12-25(42)38(23)2/h3-5,7,11,13-14,20,32-33H,6,8-10,12,15H2,1-2H3,(H,34,35,37)(H,36,41,44)/b32-27-.

What are the key properties of 3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?

3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione has a molecular weight of 616.08 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione is sourced from PubChem (CID 176947869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).