5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

C25H30F2N8 — CID 166121076

About 5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 166121076) has the molecular formula C25H30F2N8 and a molecular weight of 480.57 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
• PubChem CID: 166121076
• Molecular Formula: C25H30F2N8
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.26
• IUPAC Name: 5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
• SMILES: CC(C)N1CCN(C)c2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21
• InChI: InChI=1S/C25H30F2N8/c1-16(2)35-11-10-33(3)24-19(26)12-17(13-21(24)35)23-20(27)15-30-25(32-23)31-22-5-4-18(14-29-22)34-8-6-28-7-9-34/h4-5,12-16,28H,6-11H2,1-3H3,(H,29,30,31,32)
• InChIKey: XGEYGQPQUPOQRK-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 72.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?

The IUPAC name of 5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (CID 166121076) is 5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is CC(C)N1CCN(C)c2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21.

What is the InChIKey of 5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?

The InChIKey is XGEYGQPQUPOQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N8/c1-16(2)35-11-10-33(3)24-19(26)12-17(13-21(24)35)23-20(27)15-30-25(32-23)31-22-5-4-18(14-29-22)34-8-6-28-7-9-34/h4-5,12-16,28H,6-11H2,1-3H3,(H,29,30,31,32).

What are the key properties of 5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?

5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 480.57 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 166121076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).