4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine

C55H66N10O5S2 — CID 159856524

About 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine

4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine (PubChem CID 159856524) has the molecular formula C55H66N10O5S2 and a molecular weight of 1011.33 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine
• PubChem CID: 159856524
• Molecular Formula: C55H66N10O5S2
• Molecular Weight: 1011.33 g/mol
• Exact Mass: 1010.47
• IUPAC Name: 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine
• SMILES: CN1CCC(c2ncc(-c3cnc(N)c(OCc4ccnc(C#CC(C)(C)O)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4ccnc(C#CC(C)(C)OC5CCCCO5)c4)c3)s2)CC1
• InChI: InChI=1S/C30H37N5O3S.C25H29N5O2S/c1-30(2,38-27-6-4-5-15-36-27)11-7-24-16-21(8-12-32-24)20-37-25-17-23(18-33-28(25)31)26-19-34-29(39-26)22-9-13-35(3)14-10-22;1-25(2,31)8-4-20-12-17(5-9-27-20)16-32-21-13-19(14-28-23(21)26)22-15-29-24(33-22)18-6-10-30(3)11-7-18/h8,12,16-19,22,27H,4-6,9-10,13-15,20H2,1-3H3,(H2,31,33);5,9,12-15,18,31H,6-7,10-11,16H2,1-3H3,(H2,26,28)
• InChIKey: NQPIHWANVHDOBZ-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 193.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.33
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?

The IUPAC name of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine (CID 159856524) is 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine.

What is the SMILES notation for 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?

The canonical SMILES for 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine is CN1CCC(c2ncc(-c3cnc(N)c(OCc4ccnc(C#CC(C)(C)O)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4ccnc(C#CC(C)(C)OC5CCCCO5)c4)c3)s2)CC1.

What is the InChIKey of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?

The InChIKey is NQPIHWANVHDOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3S.C25H29N5O2S/c1-30(2,38-27-6-4-5-15-36-27)11-7-24-16-21(8-12-32-24)20-37-25-17-23(18-33-28(25)31)26-19-34-29(39-26)22-9-13-35(3)14-10-22;1-25(2,31)8-4-20-12-17(5-9-27-20)16-32-21-13-19(14-28-23(21)26)22-15-29-24(33-22)18-6-10-30(3)11-7-18/h8,12,16-19,22,27H,4-6,9-10,13-15,20H2,1-3H3,(H2,31,33);5,9,12-15,18,31H,6-7,10-11,16H2,1-3H3,(H2,26,28).

What are the key properties of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine?

4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine has a molecular weight of 1011.33 g/mol, XLogP of 8.94, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;3-[[2-[3-methyl-3-(oxan-2-yloxy)but-1-ynyl]-4-pyridinyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 159856524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).