2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile

C26H26F3N7O — CID 166120525

About 2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile

2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile (PubChem CID 166120525) has the molecular formula C26H26F3N7O and a molecular weight of 509.54 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile
• PubChem CID: 166120525
• Molecular Formula: C26H26F3N7O
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4F)ncc3C#N)cc21
• InChI: InChI=1S/C26H26F3N7O/c1-15(2)36-9-10-37-25-18(27)11-16(12-21(25)36)24-17(13-30)14-32-26(34-24)33-19-3-4-20(23(29)22(19)28)35-7-5-31-6-8-35/h3-4,11-12,14-15,31H,5-10H2,1-2H3,(H,32,33,34)
• InChIKey: KVJDWVRCKBFYLG-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 89.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile?

The IUPAC name of 2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile (CID 166120525) is 2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile?

The canonical SMILES for 2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4F)ncc3C#N)cc21.

What is the InChIKey of 2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile?

The InChIKey is KVJDWVRCKBFYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O/c1-15(2)36-9-10-37-25-18(27)11-16(12-21(25)36)24-17(13-30)14-32-26(34-24)33-19-3-4-20(23(29)22(19)28)35-7-5-31-6-8-35/h3-4,11-12,14-15,31H,5-10H2,1-2H3,(H,32,33,34).

What are the key properties of 2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile?

2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile has a molecular weight of 509.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-difluoro-4-piperazin-1-ylanilino)-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166120525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).