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

C20H24N8OS — CID 147799284

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

N-[3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]acetamide (PubChem CID 147799284) has the molecular formula C20H24N8OS and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]acetamide
• PubChem CID: 147799284
• Molecular Formula: C20H24N8OS
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.18
• IUPAC Name: N-[3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]acetamide
• SMILES: CC(=O)NCCCNc1nc(Cc2cc(C)ns2)nc2ccn(-c3cnn(C)c3)c12
• InChI: InChI=1S/C20H24N8OS/c1-13-9-16(30-26-13)10-18-24-17-5-8-28(15-11-23-27(3)12-15)19(17)20(25-18)22-7-4-6-21-14(2)29/h5,8-9,11-12H,4,6-7,10H2,1-3H3,(H,21,29)(H,22,24,25)
• InChIKey: HLEJQHDSIZKGCV-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]acetamide (CID 147799284) is N-[3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]acetamide.

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

The canonical SMILES for N-[3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]acetamide is CC(=O)NCCCNc1nc(Cc2cc(C)ns2)nc2ccn(-c3cnn(C)c3)c12.

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

The InChIKey is HLEJQHDSIZKGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8OS/c1-13-9-16(30-26-13)10-18-24-17-5-8-28(15-11-23-27(3)12-15)19(17)20(25-18)22-7-4-6-21-14(2)29/h5,8-9,11-12H,4,6-7,10H2,1-3H3,(H,21,29)(H,22,24,25).

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

N-[3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]acetamide has a molecular weight of 424.53 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]acetamide is sourced from PubChem (CID 147799284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).