N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-2-methoxy-N-methylacetamide

C27H33N7O3S — CID 155536179

About N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-2-methoxy-N-methylacetamide

N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-2-methoxy-N-methylacetamide (PubChem CID 155536179) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-2-methoxy-N-methylacetamide.

Molecular Properties

• Compound Name: N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-2-methoxy-N-methylacetamide
• PubChem CID: 155536179
• Molecular Formula: C27H33N7O3S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.24
• IUPAC Name: N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-2-methoxy-N-methylacetamide
• SMILES: COCC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
• InChI: InChI=1S/C27H33N7O3S/c1-32(24(35)17-36-2)18-5-4-8-33(15-18)16-19-13-23-25(38-19)27(34-9-11-37-12-10-34)30-26(29-23)20-6-3-7-22-21(20)14-28-31-22/h3,6-7,13-14,18H,4-5,8-12,15-17H2,1-2H3,(H,28,31)
• InChIKey: NRHCONQSMYEKMI-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 99.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-2-methoxy-N-methylacetamide (CID 155536179) is N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-2-methoxy-N-methylacetamide.

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

The canonical SMILES for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1.

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

The InChIKey is NRHCONQSMYEKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-32(24(35)17-36-2)18-5-4-8-33(15-18)16-19-13-23-25(38-19)27(34-9-11-37-12-10-34)30-26(29-23)20-6-3-7-22-21(20)14-28-31-22/h3,6-7,13-14,18H,4-5,8-12,15-17H2,1-2H3,(H,28,31).

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

N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-2-methoxy-N-methylacetamide has a molecular weight of 535.67 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 155536179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).