2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide

C38H36BrN7O3 — CID 156830900

About 2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide

2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide (PubChem CID 156830900) has the molecular formula C38H36BrN7O3 and a molecular weight of 718.66 g/mol. Its IUPAC name is 2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
• PubChem CID: 156830900
• Molecular Formula: C38H36BrN7O3
• Molecular Weight: 718.66 g/mol
• Exact Mass: 717.21
• IUPAC Name: 2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc3ccc(C(=O)N(Cc4ccc(Br)nn4)[C@H](C)c4ncccn4)cc3cc2C)cc1
• InChI: InChI=1S/C38H36BrN7O3/c1-25-20-30-21-29(38(47)46(24-31-11-17-35(39)44-43-31)26(2)36-40-18-5-19-41-36)10-16-34(30)42-37(25)45(22-27-6-12-32(48-3)13-7-27)23-28-8-14-33(49-4)15-9-28/h5-21,26H,22-24H2,1-4H3/t26-/m1/s1
• InChIKey: LAXDJLSSRAATIC-AREMUKBSSA-N
• XLogP: 7.51
• TPSA: 106.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.66
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?

The IUPAC name of 2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide (CID 156830900) is 2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide.

What is the SMILES notation for 2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?

The canonical SMILES for 2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc3ccc(C(=O)N(Cc4ccc(Br)nn4)[C@H](C)c4ncccn4)cc3cc2C)cc1.

What is the InChIKey of 2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?

The InChIKey is LAXDJLSSRAATIC-AREMUKBSSA-N. The full InChI is InChI=1S/C38H36BrN7O3/c1-25-20-30-21-29(38(47)46(24-31-11-17-35(39)44-43-31)26(2)36-40-18-5-19-41-36)10-16-34(30)42-37(25)45(22-27-6-12-32(48-3)13-7-27)23-28-8-14-33(49-4)15-9-28/h5-21,26H,22-24H2,1-4H3/t26-/m1/s1.

What are the key properties of 2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide?

2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide has a molecular weight of 718.66 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).