4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]-N,N-dimethylpiperazine-1-carboxamide

C52H62F4N14O4 — CID 87084387

About 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]-N,N-dimethylpiperazine-1-carboxamide

4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 87084387) has the molecular formula C52H62F4N14O4 and a molecular weight of 1023.15 g/mol. Its IUPAC name is 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]-N,N-dimethylpiperazine-1-carboxamide
• PubChem CID: 87084387
• Molecular Formula: C52H62F4N14O4
• Molecular Weight: 1023.15 g/mol
• Exact Mass: 1022.50
• IUPAC Name: 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]-N,N-dimethylpiperazine-1-carboxamide
• SMILES: Cc1c(N2CCN(C(=O)N(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cccc(N2CCOCC2)n1.Cc1c(N2CCN(C(=O)N(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cccc(N2CCOCC2)n1
• InChI: InChI=1S/2C26H31F2N7O2/c2*1-17-24(31-21-5-4-6-22(30-21)33-11-13-37-14-12-33)23-19(28)15-18(27)16-20(23)29-25(17)34-7-9-35(10-8-34)26(36)32(2)3/h2*4-6,15-16H,7-14H2,1-3H3,(H,29,30,31)
• InChIKey: MUSKOMQNDLQNBL-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 154.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.15
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]-N,N-dimethylpiperazine-1-carboxamide (CID 87084387) is 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]-N,N-dimethylpiperazine-1-carboxamide.

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

The canonical SMILES for 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]-N,N-dimethylpiperazine-1-carboxamide is Cc1c(N2CCN(C(=O)N(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cccc(N2CCOCC2)n1.Cc1c(N2CCN(C(=O)N(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cccc(N2CCOCC2)n1.

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

The InChIKey is MUSKOMQNDLQNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31F2N7O2/c2*1-17-24(31-21-5-4-6-22(30-21)33-11-13-37-14-12-33)23-19(28)15-18(27)16-20(23)29-25(17)34-7-9-35(10-8-34)26(36)32(2)3/h2*4-6,15-16H,7-14H2,1-3H3,(H,29,30,31).

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

4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 1023.15 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,7-difluoro-3-methyl-4-[(6-morpholin-4-yl-2-pyridinyl)amino]quinolin-2-yl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 87084387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).