[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine

C52H55F4N13O3 — CID 161084847

About [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine

[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine (PubChem CID 161084847) has the molecular formula C52H55F4N13O3 and a molecular weight of 986.09 g/mol. Its IUPAC name is [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine.

Molecular Properties

• Compound Name: [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine
• PubChem CID: 161084847
• Molecular Formula: C52H55F4N13O3
• Molecular Weight: 986.09 g/mol
• Exact Mass: 985.45
• IUPAC Name: [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine
• SMILES: Cc1c(N2CCN(C(=O)c3cccnc3)CC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1.Cc1c(N2CCNCC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1
• InChI: InChI=1S/C29H29F2N7O2.C23H26F2N6O/c1-19-27(34-22-15-23(18-33-17-22)36-9-11-40-12-10-36)26-24(31)13-21(30)14-25(26)35-28(19)37-5-7-38(8-6-37)29(39)20-3-2-4-32-16-20;1-15-22(28-17-12-18(14-27-13-17)30-6-8-32-9-7-30)21-19(25)10-16(24)11-20(21)29-23(15)31-4-2-26-3-5-31/h2-4,13-18H,5-12H2,1H3,(H,34,35);10-14,26H,2-9H2,1H3,(H,28,29)
• InChIKey: UGJHBDALHNEQPI-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 152.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.09
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine?

The IUPAC name of [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine (CID 161084847) is [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine.

What is the SMILES notation for [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine?

The canonical SMILES for [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine is Cc1c(N2CCN(C(=O)c3cccnc3)CC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1.Cc1c(N2CCNCC2)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1.

What is the InChIKey of [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine?

The InChIKey is UGJHBDALHNEQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O2.C23H26F2N6O/c1-19-27(34-22-15-23(18-33-17-22)36-9-11-40-12-10-36)26-24(31)13-21(30)14-25(26)35-28(19)37-5-7-38(8-6-37)29(39)20-3-2-4-32-16-20;1-15-22(28-17-12-18(14-27-13-17)30-6-8-32-9-7-30)21-19(25)10-16(24)11-20(21)29-23(15)31-4-2-26-3-5-31/h2-4,13-18H,5-12H2,1H3,(H,34,35);10-14,26H,2-9H2,1H3,(H,28,29).

What are the key properties of [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine?

[4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine has a molecular weight of 986.09 g/mol, XLogP of 7.36, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]piperazin-1-yl]-pyridin-3-ylmethanone;5,7-difluoro-3-methyl-N-(5-morpholin-4-yl-3-pyridinyl)-2-piperazin-1-ylquinolin-4-amine is sourced from PubChem (CID 161084847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).