tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride

C47H47ClN14O2S2 — CID 158719090

About tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride

tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride (PubChem CID 158719090) has the molecular formula C47H47ClN14O2S2 and a molecular weight of 939.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride
• PubChem CID: 158719090
• Molecular Formula: C47H47ClN14O2S2
• Molecular Weight: 939.58 g/mol
• Exact Mass: 938.31
• IUPAC Name: tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride
• SMILES: Cl.[C-]#[N+]c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c1.[C-]#[N+]c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)c1
• InChI: InChI=1S/C26H27N7O2S.C21H19N7S.ClH/c1-26(2,3)35-25(34)32-12-6-9-19(16-32)29-23-28-11-10-20(30-23)22-21(31-24-33(22)13-14-36-24)17-7-5-8-18(15-17)27-4;1-22-15-5-2-4-14(12-15)18-19(28-10-11-29-21(28)27-18)17-7-9-24-20(26-17)25-16-6-3-8-23-13-16;/h5,7-8,10-11,13-15,19H,6,9,12,16H2,1-3H3,(H,28,29,30);2,4-5,7,9-12,16,23H,3,6,8,13H2,(H,24,25,26);1H/t19-;16-;/m11./s1
• InChIKey: DCFIHZWPXRDEGN-BOCNSDDNSA-N
• XLogP: 10.54
• TPSA: 160.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.58
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride?

The IUPAC name of tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride (CID 158719090) is tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride.

What is the SMILES notation for tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride?

The canonical SMILES for tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride is Cl.[C-]#[N+]c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c1.[C-]#[N+]c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)c1.

What is the InChIKey of tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride?

The InChIKey is DCFIHZWPXRDEGN-BOCNSDDNSA-N. The full InChI is InChI=1S/C26H27N7O2S.C21H19N7S.ClH/c1-26(2,3)35-25(34)32-12-6-9-19(16-32)29-23-28-11-10-20(30-23)22-21(31-24-33(22)13-14-36-24)17-7-5-8-18(15-17)27-4;1-22-15-5-2-4-14(12-15)18-19(28-10-11-29-21(28)27-18)17-7-9-24-20(26-17)25-16-6-3-8-23-13-16;/h5,7-8,10-11,13-15,19H,6,9,12,16H2,1-3H3,(H,28,29,30);2,4-5,7,9-12,16,23H,3,6,8,13H2,(H,24,25,26);1H/t19-;16-;/m11./s1.

What are the key properties of tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride?

tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride has a molecular weight of 939.58 g/mol, XLogP of 10.54, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-isocyanophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 158719090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).