2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one

C26H32N8O3S — CID 66617774

About 2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one

2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 66617774) has the molecular formula C26H32N8O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 66617774
• Molecular Formula: C26H32N8O3S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1nc2ncc(-c3nc(N4CCOCC4)c4sc(CN5CCN(C(=O)C(C)O)CC5)c(C)c4n3)cc2[nH]1
• InChI: InChI=1S/C26H32N8O3S/c1-15-20(14-32-4-6-34(7-5-32)26(36)16(2)35)38-22-21(15)30-23(31-25(22)33-8-10-37-11-9-33)18-12-19-24(27-13-18)29-17(3)28-19/h12-13,16,35H,4-11,14H2,1-3H3,(H,27,28,29)
• InChIKey: VQFNBITXVGGSHR-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 123.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one (CID 66617774) is 2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one is Cc1nc2ncc(-c3nc(N4CCOCC4)c4sc(CN5CCN(C(=O)C(C)O)CC5)c(C)c4n3)cc2[nH]1.

What is the InChIKey of 2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is VQFNBITXVGGSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3S/c1-15-20(14-32-4-6-34(7-5-32)26(36)16(2)35)38-22-21(15)30-23(31-25(22)33-8-10-37-11-9-33)18-12-19-24(27-13-18)29-17(3)28-19/h12-13,16,35H,4-11,14H2,1-3H3,(H,27,28,29).

What are the key properties of 2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one?

2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 536.66 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[4-[[7-methyl-2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 66617774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).