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

IUPAC2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc3ccc(C(=O)N(Cc4ccc(Br)nn4)[C@H](C)c4ncccn4)cc3cc2C)cc1
InChIInChI=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
InChIKeyLAXDJLSSRAATIC-AREMUKBSSA-N
MW718.66 g/mol
LogP7.51
Rot. Bonds12

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 Name2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
PubChem CID156830900
Molecular FormulaC38H36BrN7O3
Molecular Weight718.66 g/mol
Exact Mass717.21
IUPAC Name2-[bis[(4-methoxyphenyl)methyl]amino]-N-[(6-bromopyridazin-3-yl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc3ccc(C(=O)N(Cc4ccc(Br)nn4)[C@H](C)c4ncccn4)cc3cc2C)cc1
InChIInChI=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
InChIKeyLAXDJLSSRAATIC-AREMUKBSSA-N
XLogP7.51
TPSA106.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.66
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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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).