(2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

C56H50BBrF4N16O4 — CID 158905085

About (2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

(2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 158905085) has the molecular formula C56H50BBrF4N16O4 and a molecular weight of 1177.83 g/mol. Its IUPAC name is (2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

• Compound Name: (2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
• PubChem CID: 158905085
• Molecular Formula: C56H50BBrF4N16O4
• Molecular Weight: 1177.83 g/mol
• Exact Mass: 1176.34
• IUPAC Name: (2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
• SMILES: Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cnc(N)nc1.Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1Br.Nc1ncc(B(O)O)cn1
• InChI: InChI=1S/C28H24F2N8O.C24H20BrF2N5O.C4H6BN3O2/c1-16-26(21-4-2-3-5-32-21)37-23-11-18(29)10-20(30)25(23)27(16)36-22-12-24(38-6-8-39-9-7-38)33-15-19(22)17-13-34-28(31)35-14-17;1-14-23(18-4-2-3-5-28-18)31-20-11-15(26)10-17(27)22(20)24(14)30-19-12-21(29-13-16(19)25)32-6-8-33-9-7-32;6-4-7-1-3(2-8-4)5(9)10/h2-5,10-15H,6-9H2,1H3,(H2,31,34,35)(H,33,36,37);2-5,10-13H,6-9H2,1H3,(H,29,30,31);1-2,9-10H,(H2,6,7,8)
• InChIKey: JFYDUWMGNNBADY-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 270.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1177.83
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The IUPAC name of (2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 158905085) is (2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

What is the SMILES notation for (2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The canonical SMILES for (2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cnc(N)nc1.Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1Br.Nc1ncc(B(O)O)cn1.

What is the InChIKey of (2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

The InChIKey is JFYDUWMGNNBADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N8O.C24H20BrF2N5O.C4H6BN3O2/c1-16-26(21-4-2-3-5-32-21)37-23-11-18(29)10-20(30)25(23)27(16)36-22-12-24(38-6-8-39-9-7-38)33-15-19(22)17-13-34-28(31)35-14-17;1-14-23(18-4-2-3-5-28-18)31-20-11-15(26)10-17(27)22(20)24(14)30-19-12-21(29-13-16(19)25)32-6-8-33-9-7-32;6-4-7-1-3(2-8-4)5(9)10/h2-5,10-15H,6-9H2,1H3,(H2,31,34,35)(H,33,36,37);2-5,10-13H,6-9H2,1H3,(H,29,30,31);1-2,9-10H,(H2,6,7,8).

What are the key properties of (2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?

(2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 1177.83 g/mol, XLogP of 8.26, 10 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2-aminopyrimidin-5-yl)boronic acid;N-[5-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-4-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 158905085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).