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

C26H29F4N7 — CID 166121017

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

N-(2,5-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)pyrimidin-2-amine (PubChem CID 166121017) has the molecular formula C26H29F4N7 and a molecular weight of 515.56 g/mol. Its IUPAC name is N-(2,5-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(2,5-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)pyrimidin-2-amine
• PubChem CID: 166121017
• Molecular Formula: C26H29F4N7
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.24
• IUPAC Name: N-(2,5-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)pyrimidin-2-amine
• SMILES: CC(C)N1CCN(C)c2c(F)cc(-c3nc(Nc4cc(F)c(N5CCNCC5)cc4F)ncc3F)cc21
• InChI: InChI=1S/C26H29F4N7/c1-15(2)37-9-8-35(3)25-19(29)10-16(11-23(25)37)24-20(30)14-32-26(34-24)33-21-12-18(28)22(13-17(21)27)36-6-4-31-5-7-36/h10-15,31H,4-9H2,1-3H3,(H,32,33,34)
• InChIKey: MAPCMBAFTAPPMN-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 59.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2,5-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)pyrimidin-2-amine (CID 166121017) is N-(2,5-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)pyrimidin-2-amine.

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

The canonical SMILES for N-(2,5-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)pyrimidin-2-amine is CC(C)N1CCN(C)c2c(F)cc(-c3nc(Nc4cc(F)c(N5CCNCC5)cc4F)ncc3F)cc21.

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

The InChIKey is MAPCMBAFTAPPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N7/c1-15(2)37-9-8-35(3)25-19(29)10-16(11-23(25)37)24-20(30)14-32-26(34-24)33-21-12-18(28)22(13-17(21)27)36-6-4-31-5-7-36/h10-15,31H,4-9H2,1-3H3,(H,32,33,34).

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

N-(2,5-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)pyrimidin-2-amine has a molecular weight of 515.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-difluoro-4-piperazin-1-ylphenyl)-5-fluoro-4-(8-fluoro-1-methyl-4-propan-2-yl-2,3-dihydroquinoxalin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 166121017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).