4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one

C24H23BrClN9O2 — CID 150030080

About 4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one

4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one (PubChem CID 150030080) has the molecular formula C24H23BrClN9O2 and a molecular weight of 584.87 g/mol. Its IUPAC name is 4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one
• PubChem CID: 150030080
• Molecular Formula: C24H23BrClN9O2
• Molecular Weight: 584.87 g/mol
• Exact Mass: 583.08
• IUPAC Name: 4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one
• SMILES: CN1CCN(C(=O)[C@@H]2CC[C@@H](Nc3ncc4c(Br)nn(-c5cnc6c(Cl)nccc6c5)c4n3)C2)CC1=O
• InChI: InChI=1S/C24H23BrClN9O2/c1-33-6-7-34(12-18(33)36)23(37)14-2-3-15(8-14)30-24-29-11-17-20(25)32-35(22(17)31-24)16-9-13-4-5-27-21(26)19(13)28-10-16/h4-5,9-11,14-15H,2-3,6-8,12H2,1H3,(H,29,30,31)/t14-,15-/m1/s1
• InChIKey: DHBKCBCZORKDKF-HUUCEWRRSA-N
• XLogP: 3.06
• TPSA: 122.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.87
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one?

The IUPAC name of 4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one (CID 150030080) is 4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one.

What is the SMILES notation for 4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one?

The canonical SMILES for 4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one is CN1CCN(C(=O)[C@@H]2CC[C@@H](Nc3ncc4c(Br)nn(-c5cnc6c(Cl)nccc6c5)c4n3)C2)CC1=O.

What is the InChIKey of 4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one?

The InChIKey is DHBKCBCZORKDKF-HUUCEWRRSA-N. The full InChI is InChI=1S/C24H23BrClN9O2/c1-33-6-7-34(12-18(33)36)23(37)14-2-3-15(8-14)30-24-29-11-17-20(25)32-35(22(17)31-24)16-9-13-4-5-27-21(26)19(13)28-10-16/h4-5,9-11,14-15H,2-3,6-8,12H2,1H3,(H,29,30,31)/t14-,15-/m1/s1.

What are the key properties of 4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one?

4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one has a molecular weight of 584.87 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 150030080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).