3-[6-[[1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylpyrazolo[3,4-b]pyridin-3-yl]piperidine-2,6-dione

C30H31ClN10O3 — CID 176947823

About 3-[6-[[1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylpyrazolo[3,4-b]pyridin-3-yl]piperidine-2,6-dione

3-[6-[[1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylpyrazolo[3,4-b]pyridin-3-yl]piperidine-2,6-dione (PubChem CID 176947823) has the molecular formula C30H31ClN10O3 and a molecular weight of 615.10 g/mol. Its IUPAC name is 3-[6-[[1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylpyrazolo[3,4-b]pyridin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylpyrazolo[3,4-b]pyridin-3-yl]piperidine-2,6-dione
• PubChem CID: 176947823
• Molecular Formula: C30H31ClN10O3
• Molecular Weight: 615.10 g/mol
• Exact Mass: 614.23
• IUPAC Name: 3-[6-[[1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylpyrazolo[3,4-b]pyridin-3-yl]piperidine-2,6-dione
• SMILES: CN1C(=O)Cc2cc(Nc3nc(N4CCC(Nc5ccc6c(C7CCC(=O)NC7=O)nn(C)c6n5)CC4)ncc3Cl)ccc21
• InChI: InChI=1S/C30H31ClN10O3/c1-39-22-6-3-18(13-16(22)14-25(39)43)34-27-21(31)15-32-30(37-27)41-11-9-17(10-12-41)33-23-7-4-19-26(38-40(2)28(19)35-23)20-5-8-24(42)36-29(20)44/h3-4,6-7,13,15,17,20H,5,8-12,14H2,1-2H3,(H,33,35)(H,32,34,37)(H,36,42,44)
• InChIKey: OFZUSEZVQARSMS-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 150.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.10
LogP ≤ 5	3.28
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-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylpyrazolo[3,4-b]pyridin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylpyrazolo[3,4-b]pyridin-3-yl]piperidine-2,6-dione (CID 176947823) is 3-[6-[[1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylpyrazolo[3,4-b]pyridin-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylpyrazolo[3,4-b]pyridin-3-yl]piperidine-2,6-dione is CN1C(=O)Cc2cc(Nc3nc(N4CCC(Nc5ccc6c(C7CCC(=O)NC7=O)nn(C)c6n5)CC4)ncc3Cl)ccc21.

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

The InChIKey is OFZUSEZVQARSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN10O3/c1-39-22-6-3-18(13-16(22)14-25(39)43)34-27-21(31)15-32-30(37-27)41-11-9-17(10-12-41)33-23-7-4-19-26(38-40(2)28(19)35-23)20-5-8-24(42)36-29(20)44/h3-4,6-7,13,15,17,20H,5,8-12,14H2,1-2H3,(H,33,35)(H,32,34,37)(H,36,42,44).

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

3-[6-[[1-[5-chloro-4-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylpyrazolo[3,4-b]pyridin-3-yl]piperidine-2,6-dione has a molecular weight of 615.10 g/mol, XLogP of 3.28, 6 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-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-2-yl]piperidin-4-yl]amino]-1-methylpyrazolo[3,4-b]pyridin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176947823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).