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

C36H41N17O2S2 — CID 145257178

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

4-[[2-[[1-hydroxy-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]-(3-methyl-1,2-thiazol-5-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-methylbutanamide (PubChem CID 145257178) has the molecular formula C36H41N17O2S2 and a molecular weight of 807.97 g/mol. Its IUPAC name is 4-[[2-[[1-hydroxy-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]-(3-methyl-1,2-thiazol-5-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-[[2-[[1-hydroxy-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]-(3-methyl-1,2-thiazol-5-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-methylbutanamide
• PubChem CID: 145257178
• Molecular Formula: C36H41N17O2S2
• Molecular Weight: 807.97 g/mol
• Exact Mass: 807.31
• IUPAC Name: 4-[[2-[[1-hydroxy-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]-(3-methyl-1,2-thiazol-5-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-methylbutanamide
• SMILES: CNC(=O)CCCNc1nc(N(c2cc(C)ns2)C(O)CCNc2nc(Nc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)nc2ccn(-c3cnn(C)c3)c12
• InChI: InChI=1S/C36H41N17O2S2/c1-21-15-28(56-47-21)44-35-42-25-9-13-51(23-17-40-49(4)19-23)31(25)33(45-35)39-12-8-29(55)53(30-16-22(2)48-57-30)36-43-26-10-14-52(24-18-41-50(5)20-24)32(26)34(46-36)38-11-6-7-27(54)37-3/h9-10,13-20,29,55H,6-8,11-12H2,1-5H3,(H,37,54)(H,38,43,46)(H2,39,42,44,45)
• InChIKey: CTLMTGZJBUAFLW-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 211.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.97
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[1-hydroxy-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]-(3-methyl-1,2-thiazol-5-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-methylbutanamide (CID 145257178) is 4-[[2-[[1-hydroxy-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]-(3-methyl-1,2-thiazol-5-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-methylbutanamide.

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

The canonical SMILES for 4-[[2-[[1-hydroxy-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]-(3-methyl-1,2-thiazol-5-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-methylbutanamide is CNC(=O)CCCNc1nc(N(c2cc(C)ns2)C(O)CCNc2nc(Nc3cc(C)ns3)nc3ccn(-c4cnn(C)c4)c23)nc2ccn(-c3cnn(C)c3)c12.

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

The InChIKey is CTLMTGZJBUAFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N17O2S2/c1-21-15-28(56-47-21)44-35-42-25-9-13-51(23-17-40-49(4)19-23)31(25)33(45-35)39-12-8-29(55)53(30-16-22(2)48-57-30)36-43-26-10-14-52(24-18-41-50(5)20-24)32(26)34(46-36)38-11-6-7-27(54)37-3/h9-10,13-20,29,55H,6-8,11-12H2,1-5H3,(H,37,54)(H,38,43,46)(H2,39,42,44,45).

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

4-[[2-[[1-hydroxy-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]-(3-methyl-1,2-thiazol-5-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-methylbutanamide has a molecular weight of 807.97 g/mol, XLogP of 4.79, 16 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[1-hydroxy-3-[[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrrolo[3,2-d]pyrimidin-4-yl]amino]propyl]-(3-methyl-1,2-thiazol-5-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-methylbutanamide is sourced from PubChem (CID 145257178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).