4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol

C26H29N5O4S — CID 157136217

About 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol

4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 157136217) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol
• PubChem CID: 157136217
• Molecular Formula: C26H29N5O4S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.19
• IUPAC Name: 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol
• SMILES: CN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(C#CC(C)(C)O)nc5c4OCO5)c3)s2)CC1
• InChI: InChI=1S/C26H29N5O4S/c1-26(2,32)7-4-19-10-18(22-24(30-19)35-15-34-22)14-33-20-11-17(12-28-23(20)27)21-13-29-25(36-21)16-5-8-31(3)9-6-16/h10-13,16,32H,5-6,8-9,14-15H2,1-3H3,(H2,27,28)
• InChIKey: AKGHJWLPTOCILL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol (CID 157136217) is 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(C#CC(C)(C)O)nc5c4OCO5)c3)s2)CC1.

What is the InChIKey of 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol?

The InChIKey is AKGHJWLPTOCILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-26(2,32)7-4-19-10-18(22-24(30-19)35-15-34-22)14-33-20-11-17(12-28-23(20)27)21-13-29-25(36-21)16-5-8-31(3)9-6-16/h10-13,16,32H,5-6,8-9,14-15H2,1-3H3,(H2,27,28).

What are the key properties of 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol?

4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 507.62 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-[1,3]dioxolo[4,5-b]pyridin-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 157136217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).