1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine

C27H23F2N7O — CID 171743611

About 1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine

1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine (PubChem CID 171743611) has the molecular formula C27H23F2N7O and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: 1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine
• PubChem CID: 171743611
• Molecular Formula: C27H23F2N7O
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.19
• IUPAC Name: 1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine
• SMILES: [C-]#[N+]c1ccc(-c2nc(N3CCC(C)(N)CC3)n3ccnc3c2-c2cc3onc(C)c3cc2F)cc1F
• InChI: InChI=1S/C27H23F2N7O/c1-15-17-13-19(28)18(14-22(17)37-34-15)23-24(16-4-5-21(31-3)20(29)12-16)33-26(36-11-8-32-25(23)36)35-9-6-27(2,30)7-10-35/h4-5,8,11-14H,6-7,9-10,30H2,1-2H3
• InChIKey: QQCQFCWWYRWVFV-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 89.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine?

The IUPAC name of 1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine (CID 171743611) is 1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine.

What is the SMILES notation for 1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine?

The canonical SMILES for 1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine is [C-]#[N+]c1ccc(-c2nc(N3CCC(C)(N)CC3)n3ccnc3c2-c2cc3onc(C)c3cc2F)cc1F.

What is the InChIKey of 1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine?

The InChIKey is QQCQFCWWYRWVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O/c1-15-17-13-19(28)18(14-22(17)37-34-15)23-24(16-4-5-21(31-3)20(29)12-16)33-26(36-11-8-32-25(23)36)35-9-6-27(2,30)7-10-35/h4-5,8,11-14H,6-7,9-10,30H2,1-2H3.

What are the key properties of 1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine?

1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine has a molecular weight of 499.53 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 171743611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).