N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine

C35H37F3N6O — CID 163680002

About N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine

N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (PubChem CID 163680002) has the molecular formula C35H37F3N6O and a molecular weight of 614.72 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
• PubChem CID: 163680002
• Molecular Formula: C35H37F3N6O
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.30
• IUPAC Name: N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
• SMILES: Cc1ccc2c(c1)C(N1CCOc3c(F)cc(-c4nc(Nc5ccc(N6CCC(N(C)C)CC6)c(F)c5)ncc4F)cc31)CC2
• InChI: InChI=1S/C35H37F3N6O/c1-21-4-5-22-6-8-30(26(22)16-21)44-14-15-45-34-28(37)17-23(18-32(34)44)33-29(38)20-39-35(41-33)40-24-7-9-31(27(36)19-24)43-12-10-25(11-13-43)42(2)3/h4-5,7,9,16-20,25,30H,6,8,10-15H2,1-3H3,(H,39,40,41)
• InChIKey: UXJLEGGBHCLMEJ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	7.03
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 N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?

The IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (CID 163680002) is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine.

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

The canonical SMILES for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is Cc1ccc2c(c1)C(N1CCOc3c(F)cc(-c4nc(Nc5ccc(N6CCC(N(C)C)CC6)c(F)c5)ncc4F)cc31)CC2.

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

The InChIKey is UXJLEGGBHCLMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O/c1-21-4-5-22-6-8-30(26(22)16-21)44-14-15-45-34-28(37)17-23(18-32(34)44)33-29(38)20-39-35(41-33)40-24-7-9-31(27(36)19-24)43-12-10-25(11-13-43)42(2)3/h4-5,7,9,16-20,25,30H,6,8,10-15H2,1-3H3,(H,39,40,41).

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

N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine has a molecular weight of 614.72 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[8-fluoro-4-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 163680002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).