4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid

C77H65BBrF6N19O5 — CID 157293308

About 4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid

4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid (PubChem CID 157293308) has the molecular formula C77H65BBrF6N19O5 and a molecular weight of 1541.20 g/mol. Its IUPAC name is 4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid.

Molecular Properties

• Compound Name: 4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid
• PubChem CID: 157293308
• Molecular Formula: C77H65BBrF6N19O5
• Molecular Weight: 1541.20 g/mol
• Exact Mass: 1539.46
• IUPAC Name: 4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid
• SMILES: Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(-c2ncnc(N)c2C#N)cnc1N1CCOCC1.Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(B(O)O)cnc1N1CCOCC1.Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(Br)cnc1N1CCOCC1
• InChI: InChI=1S/C29H23F2N9O.C24H22BF2N5O3.C24H20BrF2N5O/c1-16-25(21-4-2-3-5-34-21)38-22-12-18(30)11-20(31)24(22)26(16)39-23-10-17(27-19(13-32)28(33)37-15-36-27)14-35-29(23)40-6-8-41-9-7-40;1-14-22(18-4-2-3-5-28-18)30-19-12-16(26)11-17(27)21(19)23(14)31-20-10-15(25(33)34)13-29-24(20)32-6-8-35-9-7-32;1-14-22(18-4-2-3-5-28-18)30-19-12-16(26)11-17(27)21(19)23(14)31-20-10-15(25)13-29-24(20)32-6-8-33-9-7-32/h2-5,10-12,14-15H,6-9H2,1H3,(H,38,39)(H2,33,36,37);2-5,10-13,33-34H,6-9H2,1H3,(H,30,31);2-5,10-13H,6-9H2,1H3,(H,30,31)
• InChIKey: BBBBSNUFFQWJQV-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 305.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1541.20
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid?

The IUPAC name of 4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid (CID 157293308) is 4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid.

What is the SMILES notation for 4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid?

The canonical SMILES for 4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid is Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(-c2ncnc(N)c2C#N)cnc1N1CCOCC1.Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(B(O)O)cnc1N1CCOCC1.Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cc(Br)cnc1N1CCOCC1.

What is the InChIKey of 4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid?

The InChIKey is BBBBSNUFFQWJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N9O.C24H22BF2N5O3.C24H20BrF2N5O/c1-16-25(21-4-2-3-5-34-21)38-22-12-18(30)11-20(31)24(22)26(16)39-23-10-17(27-19(13-32)28(33)37-15-36-27)14-35-29(23)40-6-8-41-9-7-40;1-14-22(18-4-2-3-5-28-18)30-19-12-16(26)11-17(27)21(19)23(14)31-20-10-15(25(33)34)13-29-24(20)32-6-8-35-9-7-32;1-14-22(18-4-2-3-5-28-18)30-19-12-16(26)11-17(27)21(19)23(14)31-20-10-15(25)13-29-24(20)32-6-8-33-9-7-32/h2-5,10-12,14-15H,6-9H2,1H3,(H,38,39)(H2,33,36,37);2-5,10-13,33-34H,6-9H2,1H3,(H,30,31);2-5,10-13H,6-9H2,1H3,(H,30,31).

What are the key properties of 4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid?

4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid has a molecular weight of 1541.20 g/mol, XLogP of 12.93, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-5-carbonitrile;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;[5-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]boronic acid is sourced from PubChem (CID 157293308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).