6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one

C30H35F2N5O2 — CID 139410330

About 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one

6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 139410330) has the molecular formula C30H35F2N5O2 and a molecular weight of 535.64 g/mol. Its IUPAC name is 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
• PubChem CID: 139410330
• Molecular Formula: C30H35F2N5O2
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.28
• IUPAC Name: 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
• SMILES: Cc1cc(-c2nc(Nc3ccc(C4CCN(C)CC4)c(F)c3)ncc2F)cc2c1OC(C)(C)C(=O)N2C(C)C
• InChI: InChI=1S/C30H35F2N5O2/c1-17(2)37-25-14-20(13-18(3)27(25)39-30(4,5)28(37)38)26-24(32)16-33-29(35-26)34-21-7-8-22(23(31)15-21)19-9-11-36(6)12-10-19/h7-8,13-17,19H,9-12H2,1-6H3,(H,33,34,35)
• InChIKey: DKCGRGJOSIQXID-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?

The IUPAC name of 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one (CID 139410330) is 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one is Cc1cc(-c2nc(Nc3ccc(C4CCN(C)CC4)c(F)c3)ncc2F)cc2c1OC(C)(C)C(=O)N2C(C)C.

What is the InChIKey of 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?

The InChIKey is DKCGRGJOSIQXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O2/c1-17(2)37-25-14-20(13-18(3)27(25)39-30(4,5)28(37)38)26-24(32)16-33-29(35-26)34-21-7-8-22(23(31)15-21)19-9-11-36(6)12-10-19/h7-8,13-17,19H,9-12H2,1-6H3,(H,33,34,35).

What are the key properties of 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one?

6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 535.64 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-fluoro-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]-2,2,8-trimethyl-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 139410330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).