3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione

C36H42ClN9O4 — CID 169265827

About 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 169265827) has the molecular formula C36H42ClN9O4 and a molecular weight of 700.24 g/mol. Its IUPAC name is 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 169265827
• Molecular Formula: C36H42ClN9O4
• Molecular Weight: 700.24 g/mol
• Exact Mass: 699.30
• IUPAC Name: 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: CN(c1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1)C1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)N(CCC(C)(C)O)C(=O)C4)n2)CC1
• InChI: InChI=1S/C36H42ClN9O4/c1-36(2,50)13-16-46-28-18-22(6-5-21(28)17-31(46)48)39-33-27(37)20-38-35(41-33)45-14-11-23(12-15-45)43(3)24-7-8-25-29(19-24)44(4)42-32(25)26-9-10-30(47)40-34(26)49/h5-8,18-20,23,26,50H,9-17H2,1-4H3,(H,38,39,41)(H,40,47,49)
• InChIKey: XDMSVNGTSDCQOB-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.24
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 169265827) is 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione is CN(c1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1)C1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)N(CCC(C)(C)O)C(=O)C4)n2)CC1.

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

The InChIKey is XDMSVNGTSDCQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN9O4/c1-36(2,50)13-16-46-28-18-22(6-5-21(28)17-31(46)48)39-33-27(37)20-38-35(41-33)45-14-11-23(12-15-45)43(3)24-7-8-25-29(19-24)44(4)42-32(25)26-9-10-30(47)40-34(26)49/h5-8,18-20,23,26,50H,9-17H2,1-4H3,(H,38,39,41)(H,40,47,49).

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

3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 700.24 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[5-chloro-4-[[1-(3-hydroxy-3-methylbutyl)-2-oxo-3H-indol-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-methylamino]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169265827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).