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

C47H53ClN12O4S2 — CID 157315383

About tert-butyl (3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-methoxyphenyl)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-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride (PubChem CID 157315383) has the molecular formula C47H53ClN12O4S2 and a molecular weight of 949.61 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-methoxyphenyl)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-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride
• PubChem CID: 157315383
• Molecular Formula: C47H53ClN12O4S2
• Molecular Weight: 949.61 g/mol
• Exact Mass: 948.34
• IUPAC Name: tert-butyl (3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride
• SMILES: COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c1.COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)c1.Cl
• InChI: InChI=1S/C26H30N6O3S.C21H22N6OS.ClH/c1-26(2,3)35-25(33)31-12-6-8-18(16-31)28-23-27-11-10-20(29-23)22-21(30-24-32(22)13-14-36-24)17-7-5-9-19(15-17)34-4;1-28-16-6-2-4-14(12-16)18-19(27-10-11-29-21(27)26-18)17-7-9-23-20(25-17)24-15-5-3-8-22-13-15;/h5,7,9-11,13-15,18H,6,8,12,16H2,1-4H3,(H,27,28,29);2,4,6-7,9-12,15,22H,3,5,8,13H2,1H3,(H,23,24,25);1H/t18-;15-;/m11./s1
• InChIKey: SMYUBHUZKZDNMJ-QJOWLGEGSA-N
• XLogP: 9.45
• TPSA: 170.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.61
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-methoxyphenyl)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-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride (CID 157315383) is tert-butyl (3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-methoxyphenyl)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-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-methoxyphenyl)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-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride is COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n2)c1.COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)c1.Cl.

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

The InChIKey is SMYUBHUZKZDNMJ-QJOWLGEGSA-N. The full InChI is InChI=1S/C26H30N6O3S.C21H22N6OS.ClH/c1-26(2,3)35-25(33)31-12-6-8-18(16-31)28-23-27-11-10-20(29-23)22-21(30-24-32(22)13-14-36-24)17-7-5-9-19(15-17)34-4;1-28-16-6-2-4-14(12-16)18-19(27-10-11-29-21(27)26-18)17-7-9-23-20(25-17)24-15-5-3-8-22-13-15;/h5,7,9-11,13-15,18H,6,8,12,16H2,1-4H3,(H,27,28,29);2,4,6-7,9-12,15,22H,3,5,8,13H2,1H3,(H,23,24,25);1H/t18-;15-;/m11./s1.

What are the key properties of tert-butyl (3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-methoxyphenyl)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-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride has a molecular weight of 949.61 g/mol, XLogP of 9.45, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 157315383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).