methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate

C22H23FN8O2S — CID 123456356

About methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate

methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate (PubChem CID 123456356) has the molecular formula C22H23FN8O2S and a molecular weight of 482.55 g/mol. Its IUPAC name is methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate
• PubChem CID: 123456356
• Molecular Formula: C22H23FN8O2S
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.16
• IUPAC Name: methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Nc3cnc(C(=O)OC)s3)nc(N3CC4CC3CC4N)c12
• InChI: InChI=1S/C22H23FN8O2S/c1-25-14-5-10(23)4-12-16-18(28-17(12)14)29-22(27-15-7-26-20(34-15)21(32)33-2)30-19(16)31-8-9-3-11(31)6-13(9)24/h4-5,7,9,11,13,25H,3,6,8,24H2,1-2H3,(H2,27,28,29,30)
• InChIKey: BZJBOUKWMCZWTN-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 134.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate?

The IUPAC name of methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate (CID 123456356) is methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate.

What is the SMILES notation for methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate?

The canonical SMILES for methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate is CNc1cc(F)cc2c1[nH]c1nc(Nc3cnc(C(=O)OC)s3)nc(N3CC4CC3CC4N)c12.

What is the InChIKey of methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate?

The InChIKey is BZJBOUKWMCZWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O2S/c1-25-14-5-10(23)4-12-16-18(28-17(12)14)29-22(27-15-7-26-20(34-15)21(32)33-2)30-19(16)31-8-9-3-11(31)6-13(9)24/h4-5,7,9,11,13,25H,3,6,8,24H2,1-2H3,(H2,27,28,29,30).

What are the key properties of methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate?

methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate has a molecular weight of 482.55 g/mol, XLogP of 3.20, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]amino]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 123456356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).