acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone

C27H31N7O3S — CID 143572074

About acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone

acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 143572074) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 143572074
• Molecular Formula: C27H31N7O3S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.22
• IUPAC Name: acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone
• SMILES: C#C.Cc1c(CN2CCN(C(=O)CO)CC2)sc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12
• InChI: InChI=1S/C25H29N7O3S.C2H2/c1-16-19(14-30-4-6-31(7-5-30)20(34)15-33)36-22-21(16)28-24(29-25(22)32-8-10-35-11-9-32)18-12-17-2-3-26-23(17)27-13-18;1-2/h2-3,12-13,33H,4-11,14-15H2,1H3,(H,26,27);1-2H
• InChIKey: KLAYFSOOYSNRQZ-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 110.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone (CID 143572074) is acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone is C#C.Cc1c(CN2CCN(C(=O)CO)CC2)sc2c(N3CCOCC3)nc(-c3cnc4[nH]ccc4c3)nc12.

What is the InChIKey of acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone?

The InChIKey is KLAYFSOOYSNRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S.C2H2/c1-16-19(14-30-4-6-31(7-5-30)20(34)15-33)36-22-21(16)28-24(29-25(22)32-8-10-35-11-9-32)18-12-17-2-3-26-23(17)27-13-18;1-2/h2-3,12-13,33H,4-11,14-15H2,1H3,(H,26,27);1-2H.

What are the key properties of acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone?

acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 533.66 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;2-hydroxy-1-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 143572074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).