ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate

C25H29FN8O2S — CID 123380540

About ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 123380540) has the molecular formula C25H29FN8O2S and a molecular weight of 524.63 g/mol. Its IUPAC name is ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
• PubChem CID: 123380540
• Molecular Formula: C25H29FN8O2S
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.21
• IUPAC Name: ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(Nc2nc(N3CC4CCC(C3)C(N)C4)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1
• InChI: InChI=1S/C25H29FN8O2S/c1-3-36-23(35)18-11-37-25(29-18)33-24-31-21-19(15-7-14(26)8-17(28-2)20(15)30-21)22(32-24)34-9-12-4-5-13(10-34)16(27)6-12/h7-8,11-13,16,28H,3-6,9-10,27H2,1-2H3,(H2,29,30,31,32,33)
• InChIKey: TYLVJJNMGOIIGZ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 134.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate (CID 123380540) is ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2nc(N3CC4CCC(C3)C(N)C4)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1.

What is the InChIKey of ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?

The InChIKey is TYLVJJNMGOIIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O2S/c1-3-36-23(35)18-11-37-25(29-18)33-24-31-21-19(15-7-14(26)8-17(28-2)20(15)30-21)22(32-24)34-9-12-4-5-13(10-34)16(27)6-12/h7-8,11-13,16,28H,3-6,9-10,27H2,1-2H3,(H2,29,30,31,32,33).

What are the key properties of ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate?

ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 524.63 g/mol, XLogP of 4.23, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(6-amino-3-azabicyclo[3.2.2]nonan-3-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 123380540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).