N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride

C50H58Cl2F2N14O4 — CID 158158633

About N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride

N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride (PubChem CID 158158633) has the molecular formula C50H58Cl2F2N14O4 and a molecular weight of 1028.01 g/mol. Its IUPAC name is N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride.

Molecular Properties

• Compound Name: N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride
• PubChem CID: 158158633
• Molecular Formula: C50H58Cl2F2N14O4
• Molecular Weight: 1028.01 g/mol
• Exact Mass: 1026.41
• IUPAC Name: N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride
• SMILES: CCCCN=C=O.CCCCNC(=O)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)CC1.Cl.Cl.Fc1ccc(-c2nc3occn3c2-c2ccnc(NC3CCNCC3)n2)cc1
• InChI: InChI=1S/C25H28FN7O2.C20H19FN6O.C5H9NO.2ClH/c1-2-3-11-28-24(34)32-13-9-19(10-14-32)29-23-27-12-8-20(30-23)22-21(17-4-6-18(26)7-5-17)31-25-33(22)15-16-35-25;21-14-3-1-13(2-4-14)17-18(27-11-12-28-20(27)26-17)16-7-10-23-19(25-16)24-15-5-8-22-9-6-15;1-2-3-4-6-5-7;;/h4-8,12,15-16,19H,2-3,9-11,13-14H2,1H3,(H,28,34)(H,27,29,30);1-4,7,10-12,15,22H,5-6,8-9H2,(H,23,24,25);2-4H2,1H3;2*1H
• InChIKey: OCKZNOZBUXTGBW-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 210.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.01
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride?

The IUPAC name of N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride (CID 158158633) is N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride.

What is the SMILES notation for N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride?

The canonical SMILES for N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride is CCCCN=C=O.CCCCNC(=O)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)CC1.Cl.Cl.Fc1ccc(-c2nc3occn3c2-c2ccnc(NC3CCNCC3)n2)cc1.

What is the InChIKey of N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride?

The InChIKey is OCKZNOZBUXTGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2.C20H19FN6O.C5H9NO.2ClH/c1-2-3-11-28-24(34)32-13-9-19(10-14-32)29-23-27-12-8-20(30-23)22-21(17-4-6-18(26)7-5-17)31-25-33(22)15-16-35-25;21-14-3-1-13(2-4-14)17-18(27-11-12-28-20(27)26-17)16-7-10-23-19(25-16)24-15-5-8-22-9-6-15;1-2-3-4-6-5-7;;/h4-8,12,15-16,19H,2-3,9-11,13-14H2,1H3,(H,28,34)(H,27,29,30);1-4,7,10-12,15,22H,5-6,8-9H2,(H,23,24,25);2-4H2,1H3;2*1H.

What are the key properties of N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride?

N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride has a molecular weight of 1028.01 g/mol, XLogP of 9.90, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxamide;4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]-N-piperidin-4-ylpyrimidin-2-amine;1-isocyanatobutane;dihydrochloride is sourced from PubChem (CID 158158633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).