N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine

C29H36FN9 — CID 166633400

About N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine

N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine (PubChem CID 166633400) has the molecular formula C29H36FN9 and a molecular weight of 529.67 g/mol. Its IUPAC name is N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine.

Molecular Properties

• Compound Name: N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine
• PubChem CID: 166633400
• Molecular Formula: C29H36FN9
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.31
• IUPAC Name: N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine
• SMILES: CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)ncc3F)cc2n1
• InChI: InChI=1S/C29H36FN9/c1-5-38(6-2)27-18-31-24-9-8-22(15-25(24)34-27)28-23(30)17-33-29(36-28)35-26-10-7-21(16-32-26)19-37-11-13-39(14-12-37)20(3)4/h7-10,15-18,20H,5-6,11-14,19H2,1-4H3,(H,32,33,35,36)
• InChIKey: LJLMRYGLLGDWLC-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 86.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine?

The IUPAC name of N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine (CID 166633400) is N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine.

What is the SMILES notation for N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine?

The canonical SMILES for N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine is CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)ncc3F)cc2n1.

What is the InChIKey of N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine?

The InChIKey is LJLMRYGLLGDWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN9/c1-5-38(6-2)27-18-31-24-9-8-22(15-25(24)34-27)28-23(30)17-33-29(36-28)35-26-10-7-21(16-32-26)19-37-11-13-39(14-12-37)20(3)4/h7-10,15-18,20H,5-6,11-14,19H2,1-4H3,(H,32,33,35,36).

What are the key properties of N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine?

N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine has a molecular weight of 529.67 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-7-[5-fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]quinoxalin-2-amine is sourced from PubChem (CID 166633400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).