4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

C71H76F6N24O4 — CID 159366418

About 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 159366418) has the molecular formula C71H76F6N24O4 and a molecular weight of 1443.54 g/mol. Its IUPAC name is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

• Compound Name: 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
• PubChem CID: 159366418
• Molecular Formula: C71H76F6N24O4
• Molecular Weight: 1443.54 g/mol
• Exact Mass: 1442.64
• IUPAC Name: 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C(C)C)nc3)nc(N3CC4(CC[C@H]4N)C3)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C(C)C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc([C@H](C)O)nc3)nc(N3CC4(CC[C@@H]4N)C3)c12
• InChI: InChI=1S/2C24H26F2N8O.C23H24F2N8O2/c1-10(2)21-29-7-13(8-30-21)35-24-32-22-18(17-19(26)14(25)6-16(28-3)20(17)31-22)23(33-24)34-9-11-4-12(34)5-15(11)27;1-11(2)20-29-7-12(8-30-20)35-23-32-21-17(16-18(26)13(25)6-14(28-3)19(16)31-21)22(33-23)34-9-24(10-34)5-4-15(24)27;1-10(34)19-28-6-11(7-29-19)35-22-31-20-16(15-17(25)12(24)5-13(27-2)18(15)30-20)21(32-22)33-8-23(9-33)4-3-14(23)26/h6-8,10-12,15,28H,4-5,9,27H2,1-3H3,(H,31,32,33);6-8,11,15,28H,4-5,9-10,27H2,1-3H3,(H,31,32,33);5-7,10,14,27,34H,3-4,8-9,26H2,1-2H3,(H,30,31,32)/t11-,12-,15-;15-;10-,14-/m110/s1
• InChIKey: LJEMRRSYPGSESM-JBVXETFZSA-N
• XLogP: 11.12
• TPSA: 373.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1443.54
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?

The IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (CID 159366418) is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.

What is the SMILES notation for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?

The canonical SMILES for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C(C)C)nc3)nc(N3CC4(CC[C@H]4N)C3)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc(C(C)C)nc3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3cnc([C@H](C)O)nc3)nc(N3CC4(CC[C@@H]4N)C3)c12.

What is the InChIKey of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?

The InChIKey is LJEMRRSYPGSESM-JBVXETFZSA-N. The full InChI is InChI=1S/2C24H26F2N8O.C23H24F2N8O2/c1-10(2)21-29-7-13(8-30-21)35-24-32-22-18(17-19(26)14(25)6-16(28-3)20(17)31-22)23(33-24)34-9-11-4-12(34)5-15(11)27;1-11(2)20-29-7-12(8-30-20)35-23-32-21-17(16-18(26)13(25)6-14(28-3)19(16)31-21)22(33-23)34-9-24(10-34)5-4-15(24)27;1-10(34)19-28-6-11(7-29-19)35-22-31-20-16(15-17(25)12(24)5-13(27-2)18(15)30-20)21(32-22)33-8-23(9-33)4-3-14(23)26/h6-8,10-12,15,28H,4-5,9,27H2,1-3H3,(H,31,32,33);6-8,11,15,28H,4-5,9-10,27H2,1-3H3,(H,31,32,33);5-7,10,14,27,34H,3-4,8-9,26H2,1-2H3,(H,30,31,32)/t11-,12-,15-;15-;10-,14-/m110/s1.

What are the key properties of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?

4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 1443.54 g/mol, XLogP of 11.12, 15 rotatable bonds, 10 hydrogen bond donors, and 25 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]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine;(1S)-1-[5-[[4-[(7S)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-(2-propan-2-ylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 159366418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).