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

C30H35F2N7O — CID 167588927

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

1-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-N,N-dimethylpiperidin-4-amine (PubChem CID 167588927) has the molecular formula C30H35F2N7O and a molecular weight of 547.65 g/mol. Its IUPAC name is 1-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

• Compound Name: 1-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-N,N-dimethylpiperidin-4-amine
• PubChem CID: 167588927
• Molecular Formula: C30H35F2N7O
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.29
• IUPAC Name: 1-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-N,N-dimethylpiperidin-4-amine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ncc(N5CCC(N(C)C)CC5)c5[nH]ccc45)ncc3F)cc21
• InChI: InChI=1S/C30H35F2N7O/c1-18(2)39-11-12-40-30-22(31)13-19(14-25(30)39)28-23(32)16-35-27(36-28)15-24-21-5-8-33-29(21)26(17-34-24)38-9-6-20(7-10-38)37(3)4/h5,8,13-14,16-18,20,33H,6-7,9-12,15H2,1-4H3
• InChIKey: IEAIXFXIIGBAIA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 73.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-N,N-dimethylpiperidin-4-amine (CID 167588927) is 1-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-N,N-dimethylpiperidin-4-amine.

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

The canonical SMILES for 1-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-N,N-dimethylpiperidin-4-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ncc(N5CCC(N(C)C)CC5)c5[nH]ccc45)ncc3F)cc21.

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

The InChIKey is IEAIXFXIIGBAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O/c1-18(2)39-11-12-40-30-22(31)13-19(14-25(30)39)28-23(32)16-35-27(36-28)15-24-21-5-8-33-29(21)26(17-34-24)38-9-6-20(7-10-38)37(3)4/h5,8,13-14,16-18,20,33H,6-7,9-12,15H2,1-4H3.

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

1-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 547.65 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 167588927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).