ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C26H29N9O4S2 — CID 10188799

About ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 10188799) has the molecular formula C26H29N9O4S2 and a molecular weight of 595.71 g/mol. Its IUPAC name is ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 10188799
• Molecular Formula: C26H29N9O4S2
• Molecular Weight: 595.71 g/mol
• Exact Mass: 595.18
• IUPAC Name: ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(NCCCn3ccnc3)c3ncn(Cc4ccc(S(C)(=O)=O)cc4)c3n2)nc1C
• InChI: InChI=1S/C26H29N9O4S2/c1-4-39-24(36)21-17(2)30-26(40-21)33-25-31-22(28-10-5-12-34-13-11-27-15-34)20-23(32-25)35(16-29-20)14-18-6-8-19(9-7-18)41(3,37)38/h6-9,11,13,15-16H,4-5,10,12,14H2,1-3H3,(H2,28,30,31,32,33)
• InChIKey: BDTPCSNMMQIDCQ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 158.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.71
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 10188799) is ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCCCn3ccnc3)c3ncn(Cc4ccc(S(C)(=O)=O)cc4)c3n2)nc1C.

What is the InChIKey of ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is BDTPCSNMMQIDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O4S2/c1-4-39-24(36)21-17(2)30-26(40-21)33-25-31-22(28-10-5-12-34-13-11-27-15-34)20-23(32-25)35(16-29-20)14-18-6-8-19(9-7-18)41(3,37)38/h6-9,11,13,15-16H,4-5,10,12,14H2,1-3H3,(H2,28,30,31,32,33).

What are the key properties of ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 595.71 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-(3-imidazol-1-ylpropylamino)-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 10188799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).