N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide

C18H21N9OS — CID 135129168

About N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 135129168) has the molecular formula C18H21N9OS and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 135129168
• Molecular Formula: C18H21N9OS
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.16
• IUPAC Name: N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nc(Nc2cc(C)ns2)nc2ccn(-c3cnn(C)c3)c12
• InChI: InChI=1S/C18H21N9OS/c1-11-8-15(29-25-11)23-18-22-14-4-7-27(13-9-21-26(3)10-13)16(14)17(24-18)20-6-5-19-12(2)28/h4,7-10H,5-6H2,1-3H3,(H,19,28)(H2,20,22,23,24)
• InChIKey: LYJPHLTUBMHEQL-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 114.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 135129168) is N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(Nc2cc(C)ns2)nc2ccn(-c3cnn(C)c3)c12.

What is the InChIKey of N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is LYJPHLTUBMHEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9OS/c1-11-8-15(29-25-11)23-18-22-14-4-7-27(13-9-21-26(3)10-13)16(14)17(24-18)20-6-5-19-12(2)28/h4,7-10H,5-6H2,1-3H3,(H,19,28)(H2,20,22,23,24).

What are the key properties of N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 411.50 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 135129168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).