N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol

C51H60N12O6S2 — CID 160842087

About N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol

N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol (PubChem CID 160842087) has the molecular formula C51H60N12O6S2 and a molecular weight of 1001.25 g/mol. Its IUPAC name is N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol
• PubChem CID: 160842087
• Molecular Formula: C51H60N12O6S2
• Molecular Weight: 1001.25 g/mol
• Exact Mass: 1000.42
• IUPAC Name: N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol
• SMILES: COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C[C@@H](O)CO)C3)n2)c1.COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C[C@@H]4COC(C)(C)O4)C3)n2)c1
• InChI: InChI=1S/C27H32N6O3S.C24H28N6O3S/c1-27(2)35-17-21(36-27)16-32-11-5-7-19(15-32)29-25-28-10-9-22(30-25)24-23(31-26-33(24)12-13-37-26)18-6-4-8-20(14-18)34-3;1-33-19-6-2-4-16(12-19)21-22(30-10-11-34-24(30)28-21)20-7-8-25-23(27-20)26-17-5-3-9-29(13-17)14-18(32)15-31/h4,6,8-10,12-14,19,21H,5,7,11,15-17H2,1-3H3,(H,28,29,30);2,4,6-8,10-12,17-18,31-32H,3,5,9,13-15H2,1H3,(H,25,26,27)/t19-,21-;17-,18-/m11/s1
• InChIKey: SIDVRUTXLVXJFP-XUEQYBDCSA-N
• XLogP: 7.31
• TPSA: 194.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.25
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol?

The IUPAC name of N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol (CID 160842087) is N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol.

What is the SMILES notation for N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol?

The canonical SMILES for N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol is COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C[C@@H](O)CO)C3)n2)c1.COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(C[C@@H]4COC(C)(C)O4)C3)n2)c1.

What is the InChIKey of N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol?

The InChIKey is SIDVRUTXLVXJFP-XUEQYBDCSA-N. The full InChI is InChI=1S/C27H32N6O3S.C24H28N6O3S/c1-27(2)35-17-21(36-27)16-32-11-5-7-19(15-32)29-25-28-10-9-22(30-25)24-23(31-26-33(24)12-13-37-26)18-6-4-8-20(14-18)34-3;1-33-19-6-2-4-16(12-19)21-22(30-10-11-34-24(30)28-21)20-7-8-25-23(27-20)26-17-5-3-9-29(13-17)14-18(32)15-31/h4,6,8-10,12-14,19,21H,5,7,11,15-17H2,1-3H3,(H,28,29,30);2,4,6-8,10-12,17-18,31-32H,3,5,9,13-15H2,1H3,(H,25,26,27)/t19-,21-;17-,18-/m11/s1.

What are the key properties of N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol?

N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol has a molecular weight of 1001.25 g/mol, XLogP of 7.31, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperidin-3-yl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine;(2R)-3-[(3R)-3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 160842087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).