5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine

C35H36F3N5O — CID 163881842

About 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine

5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (PubChem CID 163881842) has the molecular formula C35H36F3N5O and a molecular weight of 599.70 g/mol. Its IUPAC name is 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
• PubChem CID: 163881842
• Molecular Formula: C35H36F3N5O
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.29
• IUPAC Name: 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
• SMILES: Cc1ccc2c(c1)C(N1CCOc3c(F)cc(-c4nc(Nc5ccc(C6CCN(C)CC6)c(F)c5)ncc4F)cc31)CCC2
• InChI: InChI=1S/C35H36F3N5O/c1-21-6-7-22-4-3-5-31(27(22)16-21)43-14-15-44-34-29(37)17-24(18-32(34)43)33-30(38)20-39-35(41-33)40-25-8-9-26(28(36)19-25)23-10-12-42(2)13-11-23/h6-9,16-20,23,31H,3-5,10-15H2,1-2H3,(H,39,40,41)
• InChIKey: XEGDTHONQFVGFT-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?

The IUPAC name of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (CID 163881842) is 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is Cc1ccc2c(c1)C(N1CCOc3c(F)cc(-c4nc(Nc5ccc(C6CCN(C)CC6)c(F)c5)ncc4F)cc31)CCC2.

What is the InChIKey of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?

The InChIKey is XEGDTHONQFVGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O/c1-21-6-7-22-4-3-5-31(27(22)16-21)43-14-15-44-34-29(37)17-24(18-32(34)43)33-30(38)20-39-35(41-33)40-25-8-9-26(28(36)19-25)23-10-12-42(2)13-11-23/h6-9,16-20,23,31H,3-5,10-15H2,1-2H3,(H,39,40,41).

What are the key properties of 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?

5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine has a molecular weight of 599.70 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-[8-fluoro-4-(7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 163881842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).