6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide

C28H29N9O4S — CID 118244418

About 6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide

6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide (PubChem CID 118244418) has the molecular formula C28H29N9O4S and a molecular weight of 587.67 g/mol. Its IUPAC name is 6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide
• PubChem CID: 118244418
• Molecular Formula: C28H29N9O4S
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.21
• IUPAC Name: 6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide
• SMILES: CC(=O)NCCN(Cc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1)c1ccc(C(=O)NO)cn1
• InChI: InChI=1S/C28H29N9O4S/c1-17(38)29-7-8-37(24-6-5-18(14-30-24)28(39)35-40)16-19-13-23-25(42-19)27(36-9-11-41-12-10-36)33-26(32-23)20-3-2-4-22-21(20)15-31-34-22/h2-6,13-15,40H,7-12,16H2,1H3,(H,29,38)(H,31,34)(H,35,39)
• InChIKey: UQXUXHZJRQVTOH-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 161.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide?

The IUPAC name of 6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide (CID 118244418) is 6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide.

What is the SMILES notation for 6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide?

The canonical SMILES for 6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide is CC(=O)NCCN(Cc1cc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2s1)c1ccc(C(=O)NO)cn1.

What is the InChIKey of 6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide?

The InChIKey is UQXUXHZJRQVTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O4S/c1-17(38)29-7-8-37(24-6-5-18(14-30-24)28(39)35-40)16-19-13-23-25(42-19)27(36-9-11-41-12-10-36)33-26(32-23)20-3-2-4-22-21(20)15-31-34-22/h2-6,13-15,40H,7-12,16H2,1H3,(H,29,38)(H,31,34)(H,35,39).

What are the key properties of 6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide?

6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide has a molecular weight of 587.67 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-acetamidoethyl-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]-N-hydroxypyridine-3-carboxamide is sourced from PubChem (CID 118244418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).