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

C26H21F2N7O — CID 171743777

About 1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-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]piperidin-4-amine (PubChem CID 171743777) has the molecular formula C26H21F2N7O and a molecular weight of 485.50 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]piperidin-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]piperidin-4-amine
• PubChem CID: 171743777
• Molecular Formula: C26H21F2N7O
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.18
• 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]piperidin-4-amine
• SMILES: [C-]#[N+]c1ccc(-c2nc(N3CCC(N)CC3)n3ccnc3c2-c2cc3onc(C)c3cc2F)cc1F
• InChI: InChI=1S/C26H21F2N7O/c1-14-17-12-19(27)18(13-22(17)36-33-14)23-24(15-3-4-21(30-2)20(28)11-15)32-26(35-10-7-31-25(23)35)34-8-5-16(29)6-9-34/h3-4,7,10-13,16H,5-6,8-9,29H2,1H3
• InChIKey: UCRRSBUZNPWUIV-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 89.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	5.27
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]piperidin-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]piperidin-4-amine (CID 171743777) is 1-[7-(3-fluoro-4-isocyanophenyl)-8-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)imidazo[1,2-c]pyrimidin-5-yl]piperidin-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]piperidin-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]piperidin-4-amine is [C-]#[N+]c1ccc(-c2nc(N3CCC(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]piperidin-4-amine?

The InChIKey is UCRRSBUZNPWUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7O/c1-14-17-12-19(27)18(13-22(17)36-33-14)23-24(15-3-4-21(30-2)20(28)11-15)32-26(35-10-7-31-25(23)35)34-8-5-16(29)6-9-34/h3-4,7,10-13,16H,5-6,8-9,29H2,1H3.

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]piperidin-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]piperidin-4-amine has a molecular weight of 485.50 g/mol, XLogP of 5.27, 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]piperidin-4-amine is sourced from PubChem (CID 171743777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).