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

C28H37N7O2S — CID 66902743

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

1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-4-methoxybutan-1-amine (PubChem CID 66902743) has the molecular formula C28H37N7O2S and a molecular weight of 535.72 g/mol. Its IUPAC name is 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-4-methoxybutan-1-amine.

Molecular Properties

• Compound Name: 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-4-methoxybutan-1-amine
• PubChem CID: 66902743
• Molecular Formula: C28H37N7O2S
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.27
• IUPAC Name: 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-4-methoxybutan-1-amine
• SMILES: COCCCC(N)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C28H37N7O2S/c1-36-13-3-5-23(29)19-7-9-34(10-8-19)18-20-16-25-26(38-20)28(35-11-14-37-15-12-35)32-27(31-25)21-4-2-6-24-22(21)17-30-33-24/h2,4,6,16-17,19,23H,3,5,7-15,18,29H2,1H3,(H,30,33)
• InChIKey: MMIRRZWLINSBMN-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 105.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.72
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-4-methoxybutan-1-amine (CID 66902743) is 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-4-methoxybutan-1-amine.

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

The canonical SMILES for 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-4-methoxybutan-1-amine is COCCCC(N)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

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

The InChIKey is MMIRRZWLINSBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2S/c1-36-13-3-5-23(29)19-7-9-34(10-8-19)18-20-16-25-26(38-20)28(35-11-14-37-15-12-35)32-27(31-25)21-4-2-6-24-22(21)17-30-33-24/h2,4,6,16-17,19,23H,3,5,7-15,18,29H2,1H3,(H,30,33).

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

1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-4-methoxybutan-1-amine has a molecular weight of 535.72 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-4-methoxybutan-1-amine is sourced from PubChem (CID 66902743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).