N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene

C26H27N7OS — CID 169209167

About N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene

N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene (PubChem CID 169209167) has the molecular formula C26H27N7OS and a molecular weight of 485.62 g/mol. Its IUPAC name is N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene.

Molecular Properties

• Compound Name: N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene
• PubChem CID: 169209167
• Molecular Formula: C26H27N7OS
• Molecular Weight: 485.62 g/mol
• Exact Mass: 485.20
• IUPAC Name: N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene
• SMILES: CCn1cc(C#Cc2cc(NC(=S)N3CCCO3)cnc2C)c2c(N)ncnc21.c1ccccc1
• InChI: InChI=1S/C20H21N7OS.C6H6/c1-3-26-11-15(17-18(21)23-12-24-19(17)26)6-5-14-9-16(10-22-13(14)2)25-20(29)27-7-4-8-28-27;1-2-4-6-5-3-1/h9-12H,3-4,7-8H2,1-2H3,(H,25,29)(H2,21,23,24);1-6H
• InChIKey: WNPCOUIRELDZHH-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 94.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene?

The IUPAC name of N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene (CID 169209167) is N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene.

What is the SMILES notation for N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene?

The canonical SMILES for N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene is CCn1cc(C#Cc2cc(NC(=S)N3CCCO3)cnc2C)c2c(N)ncnc21.c1ccccc1.

What is the InChIKey of N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene?

The InChIKey is WNPCOUIRELDZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS.C6H6/c1-3-26-11-15(17-18(21)23-12-24-19(17)26)6-5-14-9-16(10-22-13(14)2)25-20(29)27-7-4-8-28-27;1-2-4-6-5-3-1/h9-12H,3-4,7-8H2,1-2H3,(H,25,29)(H2,21,23,24);1-6H.

What are the key properties of N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene?

N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene has a molecular weight of 485.62 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-6-methyl-3-pyridinyl]-1,2-oxazolidine-2-carbothioamide;benzene is sourced from PubChem (CID 169209167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).