2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide

C23H21BrN6O — CID 156830214

About 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide

2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide (PubChem CID 156830214) has the molecular formula C23H21BrN6O and a molecular weight of 477.37 g/mol. Its IUPAC name is 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
• PubChem CID: 156830214
• Molecular Formula: C23H21BrN6O
• Molecular Weight: 477.37 g/mol
• Exact Mass: 476.10
• IUPAC Name: 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
• SMILES: Cc1cc2cc(C(=O)N(Cc3ccc(Br)cn3)[C@H](C)c3ncccn3)ccc2nc1N
• InChI: InChI=1S/C23H21BrN6O/c1-14-10-17-11-16(4-7-20(17)29-21(14)25)23(31)30(13-19-6-5-18(24)12-28-19)15(2)22-26-8-3-9-27-22/h3-12,15H,13H2,1-2H3,(H2,25,29)/t15-/m1/s1
• InChIKey: HZGRKYIXTFNESI-OAHLLOKOSA-N
• XLogP: 4.48
• TPSA: 97.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.37
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?

The IUPAC name of 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide (CID 156830214) is 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide.

What is the SMILES notation for 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?

The canonical SMILES for 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(Br)cn3)[C@H](C)c3ncccn3)ccc2nc1N.

What is the InChIKey of 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?

The InChIKey is HZGRKYIXTFNESI-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21BrN6O/c1-14-10-17-11-16(4-7-20(17)29-21(14)25)23(31)30(13-19-6-5-18(24)12-28-19)15(2)22-26-8-3-9-27-22/h3-12,15H,13H2,1-2H3,(H2,25,29)/t15-/m1/s1.

What are the key properties of 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?

2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide has a molecular weight of 477.37 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(5-bromo-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).