3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine

C47H54N10O2S2Si — CID 159828552

About 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine

3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine (PubChem CID 159828552) has the molecular formula C47H54N10O2S2Si and a molecular weight of 883.24 g/mol. Its IUPAC name is 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine
• PubChem CID: 159828552
• Molecular Formula: C47H54N10O2S2Si
• Molecular Weight: 883.24 g/mol
• Exact Mass: 882.36
• IUPAC Name: 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine
• SMILES: C#Cc1cc(COc2cc(-c3cnc(C4CCN(C)CC4)s3)cnc2N)ccn1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4ccnc(C#C[Si](C)(C)C)c4)c3)s2)CC1
• InChI: InChI=1S/C25H31N5OSSi.C22H23N5OS/c1-30-10-6-19(7-11-30)25-29-16-23(32-25)20-14-22(24(26)28-15-20)31-17-18-5-9-27-21(13-18)8-12-33(2,3)4;1-3-18-10-15(4-7-24-18)14-28-19-11-17(12-25-21(19)23)20-13-26-22(29-20)16-5-8-27(2)9-6-16/h5,9,13-16,19H,6-7,10-11,17H2,1-4H3,(H2,26,28);1,4,7,10-13,16H,5-6,8-9,14H2,2H3,(H2,23,25)
• InChIKey: NNDTYPLAHPQIJT-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 154.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.24
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine?

The IUPAC name of 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine (CID 159828552) is 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine.

What is the SMILES notation for 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine?

The canonical SMILES for 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine is C#Cc1cc(COc2cc(-c3cnc(C4CCN(C)CC4)s3)cnc2N)ccn1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4ccnc(C#C[Si](C)(C)C)c4)c3)s2)CC1.

What is the InChIKey of 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine?

The InChIKey is NNDTYPLAHPQIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OSSi.C22H23N5OS/c1-30-10-6-19(7-11-30)25-29-16-23(32-25)20-14-22(24(26)28-15-20)31-17-18-5-9-27-21(13-18)8-12-33(2,3)4;1-3-18-10-15(4-7-24-18)14-28-19-11-17(12-25-21(19)23)20-13-26-22(29-20)16-5-8-27(2)9-6-16/h5,9,13-16,19H,6-7,10-11,17H2,1-4H3,(H2,26,28);1,4,7,10-13,16H,5-6,8-9,14H2,2H3,(H2,23,25).

What are the key properties of 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine?

3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine has a molecular weight of 883.24 g/mol, XLogP of 8.35, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-ethynyl-4-pyridinyl)methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-amine;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[2-(2-trimethylsilylethynyl)-4-pyridinyl]methoxy]pyridin-2-amine is sourced from PubChem (CID 159828552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).