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

C48H55ClN14O4S2 — CID 159484528

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

tert-butyl (3R)-3-[[4-[6-(3-carbamoylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;methane;3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide;hydrochloride (PubChem CID 159484528) has the molecular formula C48H55ClN14O4S2 and a molecular weight of 991.65 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[6-(3-carbamoylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;methane;3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-[6-(3-carbamoylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;methane;3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide;hydrochloride
• PubChem CID: 159484528
• Molecular Formula: C48H55ClN14O4S2
• Molecular Weight: 991.65 g/mol
• Exact Mass: 990.37
• IUPAC Name: tert-butyl (3R)-3-[[4-[6-(3-carbamoylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;methane;3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nccc(-c3c(-c4cccc(C(N)=O)c4)nc4sccn34)n2)C1.Cl.NC(=O)c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)c1
• InChI: InChI=1S/C26H29N7O3S.C21H21N7OS.CH4.ClH/c1-26(2,3)36-25(35)32-11-5-8-18(15-32)29-23-28-10-9-19(30-23)21-20(31-24-33(21)12-13-37-24)16-6-4-7-17(14-16)22(27)34;22-19(29)14-4-1-3-13(11-14)17-18(28-9-10-30-21(28)27-17)16-6-8-24-20(26-16)25-15-5-2-7-23-12-15;;/h4,6-7,9-10,12-14,18H,5,8,11,15H2,1-3H3,(H2,27,34)(H,28,29,30);1,3-4,6,8-11,15,23H,2,5,7,12H2,(H2,22,29)(H,24,25,26);1H4;1H/t18-;15-;;/m11../s1
• InChIKey: AKDATPCFMQKKII-ZCUFEFMESA-N
• XLogP: 8.27
• TPSA: 237.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.65
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-3-[[4-[6-(3-carbamoylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;methane;3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide;hydrochloride (CID 159484528) is tert-butyl (3R)-3-[[4-[6-(3-carbamoylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;methane;3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide;hydrochloride.

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

The canonical SMILES for tert-butyl (3R)-3-[[4-[6-(3-carbamoylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;methane;3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide;hydrochloride is C.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nccc(-c3c(-c4cccc(C(N)=O)c4)nc4sccn34)n2)C1.Cl.NC(=O)c1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)c1.

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

The InChIKey is AKDATPCFMQKKII-ZCUFEFMESA-N. The full InChI is InChI=1S/C26H29N7O3S.C21H21N7OS.CH4.ClH/c1-26(2,3)36-25(35)32-11-5-8-18(15-32)29-23-28-10-9-19(30-23)21-20(31-24-33(21)12-13-37-24)16-6-4-7-17(14-16)22(27)34;22-19(29)14-4-1-3-13(11-14)17-18(28-9-10-30-21(28)27-17)16-6-8-24-20(26-16)25-15-5-2-7-23-12-15;;/h4,6-7,9-10,12-14,18H,5,8,11,15H2,1-3H3,(H2,27,34)(H,28,29,30);1,3-4,6,8-11,15,23H,2,5,7,12H2,(H2,22,29)(H,24,25,26);1H4;1H/t18-;15-;;/m11../s1.

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

tert-butyl (3R)-3-[[4-[6-(3-carbamoylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;methane;3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide;hydrochloride has a molecular weight of 991.65 g/mol, XLogP of 8.27, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[6-(3-carbamoylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;methane;3-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzamide;hydrochloride is sourced from PubChem (CID 159484528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).