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

C25H30N8O3S — CID 59688573

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

(2S)-2-hydroxy-1-[4-[[2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 59688573) has the molecular formula C25H30N8O3S and a molecular weight of 522.64 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[4-[[2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-1-[4-[[2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 59688573
• Molecular Formula: C25H30N8O3S
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.22
• IUPAC Name: (2S)-2-hydroxy-1-[4-[[2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1nc2ncc(-c3nc(N4CCOCC4)c4cc(CN5CCN(C(=O)[C@H](C)O)CC5)sc4n3)cc2[nH]1
• InChI: InChI=1S/C25H30N8O3S/c1-15(34)25(35)33-5-3-31(4-6-33)14-18-12-19-23(32-7-9-36-10-8-32)29-21(30-24(19)37-18)17-11-20-22(26-13-17)28-16(2)27-20/h11-13,15,34H,3-10,14H2,1-2H3,(H,26,27,28)/t15-/m0/s1
• InChIKey: OAVDGVIOMZEYNH-HNNXBMFYSA-N
• XLogP: 1.80
• TPSA: 123.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-hydroxy-1-[4-[[2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one (CID 59688573) is (2S)-2-hydroxy-1-[4-[[2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one.

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

The canonical SMILES for (2S)-2-hydroxy-1-[4-[[2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one is Cc1nc2ncc(-c3nc(N4CCOCC4)c4cc(CN5CCN(C(=O)[C@H](C)O)CC5)sc4n3)cc2[nH]1.

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

The InChIKey is OAVDGVIOMZEYNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H30N8O3S/c1-15(34)25(35)33-5-3-31(4-6-33)14-18-12-19-23(32-7-9-36-10-8-32)29-21(30-24(19)37-18)17-11-20-22(26-13-17)28-16(2)27-20/h11-13,15,34H,3-10,14H2,1-2H3,(H,26,27,28)/t15-/m0/s1.

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

(2S)-2-hydroxy-1-[4-[[2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 522.64 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-1-[4-[[2-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 59688573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).