3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one

C31H35ClN10O3 — CID 169265875

About 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one

3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 169265875) has the molecular formula C31H35ClN10O3 and a molecular weight of 631.14 g/mol. Its IUPAC name is 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

• Compound Name: 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
• PubChem CID: 169265875
• Molecular Formula: C31H35ClN10O3
• Molecular Weight: 631.14 g/mol
• Exact Mass: 630.26
• IUPAC Name: 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one
• SMILES: CC1CCCN(c2ncc(Cl)c(Nc3cnc4c(c3)CC(=O)N4C)n2)C1.Cn1nc(C2CCC(=O)NC2=O)c2ccc(N)cc21
• InChI: InChI=1S/C18H21ClN6O.C13H14N4O2/c1-11-4-3-5-25(10-11)18-21-9-14(19)16(23-18)22-13-6-12-7-15(26)24(2)17(12)20-8-13;1-17-10-6-7(14)2-3-8(10)12(16-17)9-4-5-11(18)15-13(9)19/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,21,22,23);2-3,6,9H,4-5,14H2,1H3,(H,15,18,19)
• InChIKey: RGMAANVGRBEDGF-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 164.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.14
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one?

The IUPAC name of 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one (CID 169265875) is 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one.

What is the SMILES notation for 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one?

The canonical SMILES for 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one is CC1CCCN(c2ncc(Cl)c(Nc3cnc4c(c3)CC(=O)N4C)n2)C1.Cn1nc(C2CCC(=O)NC2=O)c2ccc(N)cc21.

What is the InChIKey of 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one?

The InChIKey is RGMAANVGRBEDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O.C13H14N4O2/c1-11-4-3-5-25(10-11)18-21-9-14(19)16(23-18)22-13-6-12-7-15(26)24(2)17(12)20-8-13;1-17-10-6-7(14)2-3-8(10)12(16-17)9-4-5-11(18)15-13(9)19/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,21,22,23);2-3,6,9H,4-5,14H2,1H3,(H,15,18,19).

What are the key properties of 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one?

3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 631.14 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-1-methylindazol-3-yl)piperidine-2,6-dione;5-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 169265875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).