1-[7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-indol-4-yl]-N,N-dimethylpiperidin-4-amine

C31H36F2N6O — CID 167656433

About 1-[7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-indol-4-yl]-N,N-dimethylpiperidin-4-amine

1-[7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-indol-4-yl]-N,N-dimethylpiperidin-4-amine (PubChem CID 167656433) has the molecular formula C31H36F2N6O and a molecular weight of 546.67 g/mol. Its IUPAC name is 1-[7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-indol-4-yl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

• Compound Name: 1-[7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-indol-4-yl]-N,N-dimethylpiperidin-4-amine
• PubChem CID: 167656433
• Molecular Formula: C31H36F2N6O
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.29
• IUPAC Name: 1-[7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-indol-4-yl]-N,N-dimethylpiperidin-4-amine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(N5CCC(N(C)C)CC5)c5cc[nH]c45)ncc3F)cc21
• InChI: InChI=1S/C31H36F2N6O/c1-19(2)39-13-14-40-31-24(32)15-21(16-27(31)39)30-25(33)18-35-28(36-30)17-20-5-6-26(23-7-10-34-29(20)23)38-11-8-22(9-12-38)37(3)4/h5-7,10,15-16,18-19,22,34H,8-9,11-14,17H2,1-4H3
• InChIKey: RIENSIGLIIUKJT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 60.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-indol-4-yl]-N,N-dimethylpiperidin-4-amine (CID 167656433) is 1-[7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-indol-4-yl]-N,N-dimethylpiperidin-4-amine.

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

The canonical SMILES for 1-[7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-indol-4-yl]-N,N-dimethylpiperidin-4-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(N5CCC(N(C)C)CC5)c5cc[nH]c45)ncc3F)cc21.

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

The InChIKey is RIENSIGLIIUKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O/c1-19(2)39-13-14-40-31-24(32)15-21(16-27(31)39)30-25(33)18-35-28(36-30)17-20-5-6-26(23-7-10-34-29(20)23)38-11-8-22(9-12-38)37(3)4/h5-7,10,15-16,18-19,22,34H,8-9,11-14,17H2,1-4H3.

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

1-[7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-indol-4-yl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 546.67 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-indol-4-yl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 167656433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).