4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine

C29H33F3N6O — CID 139410036

About 4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine

4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine (PubChem CID 139410036) has the molecular formula C29H33F3N6O and a molecular weight of 538.62 g/mol. Its IUPAC name is 4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine
• PubChem CID: 139410036
• Molecular Formula: C29H33F3N6O
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.27
• IUPAC Name: 4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine
• SMILES: CN(C)C1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C4CCC4)CCO5)n3)cc2F)CC1
• InChI: InChI=1S/C29H33F3N6O/c1-36(2)20-8-10-37(11-9-20)25-7-6-19(16-22(25)30)34-29-33-17-24(32)27(35-29)18-14-23(31)28-26(15-18)38(12-13-39-28)21-4-3-5-21/h6-7,14-17,20-21H,3-5,8-13H2,1-2H3,(H,33,34,35)
• InChIKey: MOKFQHYGAMKEOI-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine?

The IUPAC name of 4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine (CID 139410036) is 4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine.

What is the SMILES notation for 4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine?

The canonical SMILES for 4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine is CN(C)C1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C4CCC4)CCO5)n3)cc2F)CC1.

What is the InChIKey of 4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine?

The InChIKey is MOKFQHYGAMKEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O/c1-36(2)20-8-10-37(11-9-20)25-7-6-19(16-22(25)30)34-29-33-17-24(32)27(35-29)18-14-23(31)28-26(15-18)38(12-13-39-28)21-4-3-5-21/h6-7,14-17,20-21H,3-5,8-13H2,1-2H3,(H,33,34,35).

What are the key properties of 4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine?

4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine has a molecular weight of 538.62 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 139410036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).