4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine

C53H57ClF4N12O2 — CID 158328432

About 4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine

4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine (PubChem CID 158328432) has the molecular formula C53H57ClF4N12O2 and a molecular weight of 1005.57 g/mol. Its IUPAC name is 4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine.

Molecular Properties

• Compound Name: 4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine
• PubChem CID: 158328432
• Molecular Formula: C53H57ClF4N12O2
• Molecular Weight: 1005.57 g/mol
• Exact Mass: 1004.44
• IUPAC Name: 4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine
• SMILES: Cc1c(-c2ccnc(N3CCN(C)CC3)c2)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2ccnc(N3CCN(C)CC3)c2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
• InChI: InChI=1S/C33H38F2N8O2.C20H19ClF2N4/c1-22-31(23-3-4-36-29(17-23)42-7-5-40(2)6-8-42)38-27-19-24(34)18-26(35)30(27)32(22)39-28-20-25(41-9-13-44-14-10-41)21-37-33(28)43-11-15-45-16-12-43;1-12-19(21)18-15(23)10-14(22)11-16(18)25-20(12)13-3-4-24-17(9-13)27-7-5-26(2)6-8-27/h3-4,17-21H,5-16H2,1-2H3,(H,38,39);3-4,9-11H,5-8H2,1-2H3
• InChIKey: GPRWYOYDTPJIRQ-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.57
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine?

The IUPAC name of 4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine (CID 158328432) is 4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine.

What is the SMILES notation for 4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine?

The canonical SMILES for 4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine is Cc1c(-c2ccnc(N3CCN(C)CC3)c2)nc2cc(F)cc(F)c2c1Cl.Cc1c(-c2ccnc(N3CCN(C)CC3)c2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.

What is the InChIKey of 4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine?

The InChIKey is GPRWYOYDTPJIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N8O2.C20H19ClF2N4/c1-22-31(23-3-4-36-29(17-23)42-7-5-40(2)6-8-42)38-27-19-24(34)18-26(35)30(27)32(22)39-28-20-25(41-9-13-44-14-10-41)21-37-33(28)43-11-15-45-16-12-43;1-12-19(21)18-15(23)10-14(22)11-16(18)25-20(12)13-3-4-24-17(9-13)27-7-5-26(2)6-8-27/h3-4,17-21H,5-16H2,1-2H3,(H,38,39);3-4,9-11H,5-8H2,1-2H3.

What are the key properties of 4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine?

4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine has a molecular weight of 1005.57 g/mol, XLogP of 8.74, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinolin-4-amine is sourced from PubChem (CID 158328432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).