4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate

C47H49F2N17O2S — CID 160562664

About 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate

4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate (PubChem CID 160562664) has the molecular formula C47H49F2N17O2S and a molecular weight of 954.09 g/mol. Its IUPAC name is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate.

Molecular Properties

• Compound Name: 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate
• PubChem CID: 160562664
• Molecular Formula: C47H49F2N17O2S
• Molecular Weight: 954.09 g/mol
• Exact Mass: 953.39
• IUPAC Name: 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate
• SMILES: CCOC(=O)c1csc(Nc2nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1.CNc1cc(F)cc2c1[nH]c1nc(Nc3cnc4cccn4c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
• InChI: InChI=1S/C24H24FN9.C23H25FN8O2S/c1-27-18-7-13(25)6-16-20-22(30-21(16)18)31-24(29-14-9-28-19-3-2-4-33(19)11-14)32-23(20)34-10-12-5-15(34)8-17(12)26;1-3-34-21(33)16-9-35-23(27-16)31-22-29-19-17(13-5-11(24)6-15(26-2)18(13)28-19)20(30-22)32-8-10-4-12(32)7-14(10)25/h2-4,6-7,9,11-12,15,17,27H,5,8,10,26H2,1H3,(H2,29,30,31,32);5-6,9-10,12,14,26H,3-4,7-8,25H2,1-2H3,(H2,27,28,29,30,31)/t12-,15-,17-;10-,12-,14-/m11/s1
• InChIKey: QZNFLTVMVSLXGX-WQBAZYJFSA-N
• XLogP: 7.20
• TPSA: 246.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	954.09
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate?

The IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate (CID 160562664) is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate.

What is the SMILES notation for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate?

The canonical SMILES for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate is CCOC(=O)c1csc(Nc2nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c3c(n2)[nH]c2c(NC)cc(F)cc23)n1.CNc1cc(F)cc2c1[nH]c1nc(Nc3cnc4cccn4c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.

What is the InChIKey of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate?

The InChIKey is QZNFLTVMVSLXGX-WQBAZYJFSA-N. The full InChI is InChI=1S/C24H24FN9.C23H25FN8O2S/c1-27-18-7-13(25)6-16-20-22(30-21(16)18)31-24(29-14-9-28-19-3-2-4-33(19)11-14)32-23(20)34-10-12-5-15(34)8-17(12)26;1-3-34-21(33)16-9-35-23(27-16)31-22-29-19-17(13-5-11(24)6-15(26-2)18(13)28-19)20(30-22)32-8-10-4-12(32)7-14(10)25/h2-4,6-7,9,11-12,15,17,27H,5,8,10,26H2,1H3,(H2,29,30,31,32);5-6,9-10,12,14,26H,3-4,7-8,25H2,1-2H3,(H2,27,28,29,30,31)/t12-,15-,17-;10-,12-,14-/m11/s1.

What are the key properties of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate?

4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate has a molecular weight of 954.09 g/mol, XLogP of 7.20, 10 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrrolo[1,2-a]pyrimidin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine;ethyl 2-[[4-[(1R,4R,5R)-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-4-carboxylate is sourced from PubChem (CID 160562664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).