[4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone

C30H31F2N7O2 — CID 91225823

About [4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone

[4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 91225823) has the molecular formula C30H31F2N7O2 and a molecular weight of 559.62 g/mol. Its IUPAC name is [4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
• PubChem CID: 91225823
• Molecular Formula: C30H31F2N7O2
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.25
• IUPAC Name: [4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
• SMILES: Cc1ccc(C(=O)N2CCN(c3nc4cc(F)cc(F)c4c(N(c4cccnc4)C4COCCN4)c3C)CC2)cn1
• InChI: InChI=1S/C30H31F2N7O2/c1-19-5-6-21(16-35-19)30(40)38-11-9-37(10-12-38)29-20(2)28(27-24(32)14-22(31)15-25(27)36-29)39(23-4-3-7-33-17-23)26-18-41-13-8-34-26/h3-7,14-17,26,34H,8-13,18H2,1-2H3
• InChIKey: PMIKSAPRJRWXBO-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone?

The IUPAC name of [4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone (CID 91225823) is [4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone.

What is the SMILES notation for [4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone?

The canonical SMILES for [4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CCN(c3nc4cc(F)cc(F)c4c(N(c4cccnc4)C4COCCN4)c3C)CC2)cn1.

What is the InChIKey of [4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone?

The InChIKey is PMIKSAPRJRWXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O2/c1-19-5-6-21(16-35-19)30(40)38-11-9-37(10-12-38)29-20(2)28(27-24(32)14-22(31)15-25(27)36-29)39(23-4-3-7-33-17-23)26-18-41-13-8-34-26/h3-7,14-17,26,34H,8-13,18H2,1-2H3.

What are the key properties of [4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone?

[4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 559.62 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5,7-difluoro-3-methyl-4-[morpholin-3-yl(pyridin-3-yl)amino]quinolin-2-yl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 91225823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).