[4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea

C59H53BrF4N12O3 — CID 123600848

About [4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea

[4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea (PubChem CID 123600848) has the molecular formula C59H53BrF4N12O3 and a molecular weight of 1134.05 g/mol. Its IUPAC name is [4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea.

Molecular Properties

• Compound Name: [4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea
• PubChem CID: 123600848
• Molecular Formula: C59H53BrF4N12O3
• Molecular Weight: 1134.05 g/mol
• Exact Mass: 1132.35
• IUPAC Name: [4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea
• SMILES: Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOC(CC(C)Cc3c(F)cc4nc(-c5ccccn5)c(C)c(Nc5cc(N6CCOCC6)ncc5Br)c4c3F)C2)ncc1-c1ccc(NC(N)=O)cc1
• InChI: InChI=1S/C59H53BrF4N12O3/c1-32(23-39-42(62)26-49-53(54(39)64)58(34(3)56(74-49)45-9-5-7-15-67-45)72-47-28-50(69-30-41(47)60)75-16-19-78-20-17-75)22-38-31-76(18-21-79-38)51-27-46(40(29-68-51)35-10-12-37(13-11-35)70-59(65)77)71-57-33(2)55(44-8-4-6-14-66-44)73-48-25-36(61)24-43(63)52(48)57/h4-15,24-30,32,38H,16-23,31H2,1-3H3,(H3,65,70,77)(H,68,71,73)(H,69,72,74)
• InChIKey: XFBHTJCNQAZOPV-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 181.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.05
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea?

The IUPAC name of [4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea (CID 123600848) is [4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea.

What is the SMILES notation for [4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea?

The canonical SMILES for [4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea is Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOC(CC(C)Cc3c(F)cc4nc(-c5ccccn5)c(C)c(Nc5cc(N6CCOCC6)ncc5Br)c4c3F)C2)ncc1-c1ccc(NC(N)=O)cc1.

What is the InChIKey of [4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea?

The InChIKey is XFBHTJCNQAZOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H53BrF4N12O3/c1-32(23-39-42(62)26-49-53(54(39)64)58(34(3)56(74-49)45-9-5-7-15-67-45)72-47-28-50(69-30-41(47)60)75-16-19-78-20-17-75)22-38-31-76(18-21-79-38)51-27-46(40(29-68-51)35-10-12-37(13-11-35)70-59(65)77)71-57-33(2)55(44-8-4-6-14-66-44)73-48-25-36(61)24-43(63)52(48)57/h4-15,24-30,32,38H,16-23,31H2,1-3H3,(H3,65,70,77)(H,68,71,73)(H,69,72,74).

What are the key properties of [4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea?

[4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea has a molecular weight of 1134.05 g/mol, XLogP of 12.59, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[2-[3-[4-[(5-bromo-2-morpholin-4-yl-4-pyridinyl)amino]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-6-yl]-2-methylpropyl]morpholin-4-yl]-4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 123600848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).