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

C30H28ClN9O4 — CID 169265743

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

3-[6-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 169265743) has the molecular formula C30H28ClN9O4 and a molecular weight of 614.07 g/mol. Its IUPAC name is 3-[6-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 169265743
• Molecular Formula: C30H28ClN9O4
• Molecular Weight: 614.07 g/mol
• Exact Mass: 613.20
• IUPAC Name: 3-[6-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: CN1C(=O)Cc2cc(Nc3nc(N4CCN(c5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)C(=O)C4)ncc3Cl)ccc21
• InChI: InChI=1S/C30H28ClN9O4/c1-37-22-7-3-17(11-16(22)12-25(37)42)33-28-21(31)14-32-30(35-28)39-9-10-40(26(43)15-39)18-4-5-19-23(13-18)38(2)36-27(19)20-6-8-24(41)34-29(20)44/h3-5,7,11,13-14,20H,6,8-10,12,15H2,1-2H3,(H,32,33,35)(H,34,41,44)
• InChIKey: YPAJYCPHWOGNIN-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.07
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 169265743) is 3-[6-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is CN1C(=O)Cc2cc(Nc3nc(N4CCN(c5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)C(=O)C4)ncc3Cl)ccc21.

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

The InChIKey is YPAJYCPHWOGNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN9O4/c1-37-22-7-3-17(11-16(22)12-25(37)42)33-28-21(31)14-32-30(35-28)39-9-10-40(26(43)15-39)18-4-5-19-23(13-18)38(2)36-27(19)20-6-8-24(41)34-29(20)44/h3-5,7,11,13-14,20H,6,8-10,12,15H2,1-2H3,(H,32,33,35)(H,34,41,44).

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

3-[6-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 614.07 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]-2-oxopiperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169265743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).