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

C30H36F3N5O — CID 157084678

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

8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-2-amine (PubChem CID 157084678) has the molecular formula C30H36F3N5O and a molecular weight of 539.65 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-2-amine.

Molecular Properties

• Compound Name: 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-2-amine
• PubChem CID: 157084678
• Molecular Formula: C30H36F3N5O
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.29
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-2-amine
• SMILES: CC(C)N1CC(N(C)C)Oc2c(F)cc(-c3nc(Cc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc21
• InChI: InChI=1S/C30H36F3N5O/c1-18(2)38-17-28(36(3)4)39-30-24(32)14-21(15-26(30)38)29-25(33)16-34-27(35-29)13-19-6-7-22(23(31)12-19)20-8-10-37(5)11-9-20/h6-7,12,14-16,18,20,28H,8-11,13,17H2,1-5H3
• InChIKey: ADYMBDWORHKYJA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 44.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-2-amine (CID 157084678) is 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-2-amine.

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

The canonical SMILES for 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-2-amine is CC(C)N1CC(N(C)C)Oc2c(F)cc(-c3nc(Cc4ccc(C5CCN(C)CC5)c(F)c4)ncc3F)cc21.

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

The InChIKey is ADYMBDWORHKYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O/c1-18(2)38-17-28(36(3)4)39-30-24(32)14-21(15-26(30)38)29-25(33)16-34-27(35-29)13-19-6-7-22(23(31)12-19)20-8-10-37(5)11-9-20/h6-7,12,14-16,18,20,28H,8-11,13,17H2,1-5H3.

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

8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-2-amine has a molecular weight of 539.65 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[5-fluoro-2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]pyrimidin-4-yl]-N,N-dimethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-2-amine is sourced from PubChem (CID 157084678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).