9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one

C25H22BrN5O3S — CID 59375634

About 9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one

9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375634) has the molecular formula C25H22BrN5O3S and a molecular weight of 552.45 g/mol. Its IUPAC name is 9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

• Compound Name: 9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one
• PubChem CID: 59375634
• Molecular Formula: C25H22BrN5O3S
• Molecular Weight: 552.45 g/mol
• Exact Mass: 551.06
• IUPAC Name: 9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one
• SMILES: CS(=O)(=O)N1CCC[C@H](Nc2nc3c(C#Cc4cccnc4)c[nH]c(=O)c3c3cc(Br)ccc23)C1
• InChI: InChI=1S/C25H22BrN5O3S/c1-35(33,34)31-11-3-5-19(15-31)29-24-20-9-8-18(26)12-21(20)22-23(30-24)17(14-28-25(22)32)7-6-16-4-2-10-27-13-16/h2,4,8-10,12-14,19H,3,5,11,15H2,1H3,(H,28,32)(H,29,30)/t19-/m0/s1
• InChIKey: COLSPUXVMQHIPY-IBGZPJMESA-N
• XLogP: 3.47
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.45
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one?

The IUPAC name of 9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375634) is 9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one.

What is the SMILES notation for 9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one?

The canonical SMILES for 9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one is CS(=O)(=O)N1CCC[C@H](Nc2nc3c(C#Cc4cccnc4)c[nH]c(=O)c3c3cc(Br)ccc23)C1.

What is the InChIKey of 9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one?

The InChIKey is COLSPUXVMQHIPY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22BrN5O3S/c1-35(33,34)31-11-3-5-19(15-31)29-24-20-9-8-18(26)12-21(20)22-23(30-24)17(14-28-25(22)32)7-6-16-4-2-10-27-13-16/h2,4,8-10,12-14,19H,3,5,11,15H2,1H3,(H,28,32)(H,29,30)/t19-/m0/s1.

What are the key properties of 9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one?

9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 552.45 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]-4-(2-pyridin-3-ylethynyl)-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).