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

C27H30N8O4S — CID 76802590

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

4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methyl-4-oxooxetan-3-yl)piperazine-1-carboxamide (PubChem CID 76802590) has the molecular formula C27H30N8O4S and a molecular weight of 562.66 g/mol. Its IUPAC name is 4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methyl-4-oxooxetan-3-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methyl-4-oxooxetan-3-yl)piperazine-1-carboxamide
• PubChem CID: 76802590
• Molecular Formula: C27H30N8O4S
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.21
• IUPAC Name: 4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methyl-4-oxooxetan-3-yl)piperazine-1-carboxamide
• SMILES: CC1OC(=O)C1NC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C27H30N8O4S/c1-16-22(26(36)39-16)30-27(37)35-7-5-33(6-8-35)15-17-13-21-23(40-17)25(34-9-11-38-12-10-34)31-24(29-21)18-3-2-4-20-19(18)14-28-32-20/h2-4,13-14,16,22H,5-12,15H2,1H3,(H,28,32)(H,30,37)
• InChIKey: SPYRWUGDANWBRQ-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 128.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methyl-4-oxooxetan-3-yl)piperazine-1-carboxamide (CID 76802590) is 4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methyl-4-oxooxetan-3-yl)piperazine-1-carboxamide.

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

The canonical SMILES for 4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methyl-4-oxooxetan-3-yl)piperazine-1-carboxamide is CC1OC(=O)C1NC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

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

The InChIKey is SPYRWUGDANWBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O4S/c1-16-22(26(36)39-16)30-27(37)35-7-5-33(6-8-35)15-17-13-21-23(40-17)25(34-9-11-38-12-10-34)31-24(29-21)18-3-2-4-20-19(18)14-28-32-20/h2-4,13-14,16,22H,5-12,15H2,1H3,(H,28,32)(H,30,37).

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

4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methyl-4-oxooxetan-3-yl)piperazine-1-carboxamide has a molecular weight of 562.66 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methyl-4-oxooxetan-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 76802590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).