4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine

C91H82F6N26O4 — CID 160676236

About 4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine

4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine (PubChem CID 160676236) has the molecular formula C91H82F6N26O4 and a molecular weight of 1717.82 g/mol. Its IUPAC name is 4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine.

Molecular Properties

• Compound Name: 4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine
• PubChem CID: 160676236
• Molecular Formula: C91H82F6N26O4
• Molecular Weight: 1717.82 g/mol
• Exact Mass: 1716.69
• IUPAC Name: 4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3ccc(C)nc3)nc(N3CC4(CC[C@H]4N)C3)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3ccc(C)nc3)nc(N3CCC4(C[C@H]4N)C3)c12.CNc1cc(F)cc2c1Cc1nc(Oc3ccc(C)nc3)nc(-c3cncc(N)c3)c1-2.CNc1cc(F)cc2c1Cc1nc(Oc3ccc(C)nc3)nc(-c3cncnc3)c1-2
• InChI: InChI=1S/2C23H23F2N7O.C23H19FN6O.C22H17FN6O/c1-11-3-4-12(9-28-11)33-22-30-20-17(16-18(25)13(24)7-14(27-2)19(16)29-20)21(31-22)32-6-5-23(10-32)8-15(23)26;1-11-3-4-12(8-28-11)33-22-30-20-17(16-18(25)13(24)7-14(27-2)19(16)29-20)21(31-22)32-9-23(10-32)6-5-15(23)26;1-12-3-4-16(11-28-12)31-23-29-20-8-17-18(6-14(24)7-19(17)26-2)21(20)22(30-23)13-5-15(25)10-27-9-13;1-12-3-4-15(10-27-12)30-22-28-19-7-16-17(5-14(23)6-18(16)24-2)20(19)21(29-22)13-8-25-11-26-9-13/h3-4,7,9,15,27H,5-6,8,10,26H2,1-2H3,(H,29,30,31);3-4,7-8,15,27H,5-6,9-10,26H2,1-2H3,(H,29,30,31);3-7,9-11,26H,8,25H2,1-2H3;3-6,8-11,24H,7H2,1-2H3/t15-,23?;15-;;/m11../s1
• InChIKey: RNOJSXHKEHCSOQ-PGIJOSFFSA-N
• XLogP: 16.26
• TPSA: 394.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1717.82
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine?

The IUPAC name of 4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine (CID 160676236) is 4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine.

What is the SMILES notation for 4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine?

The canonical SMILES for 4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine is CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3ccc(C)nc3)nc(N3CC4(CC[C@H]4N)C3)c12.CNc1cc(F)c(F)c2c1[nH]c1nc(Oc3ccc(C)nc3)nc(N3CCC4(C[C@H]4N)C3)c12.CNc1cc(F)cc2c1Cc1nc(Oc3ccc(C)nc3)nc(-c3cncc(N)c3)c1-2.CNc1cc(F)cc2c1Cc1nc(Oc3ccc(C)nc3)nc(-c3cncnc3)c1-2.

What is the InChIKey of 4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine?

The InChIKey is RNOJSXHKEHCSOQ-PGIJOSFFSA-N. The full InChI is InChI=1S/2C23H23F2N7O.C23H19FN6O.C22H17FN6O/c1-11-3-4-12(9-28-11)33-22-30-20-17(16-18(25)13(24)7-14(27-2)19(16)29-20)21(31-22)32-6-5-23(10-32)8-15(23)26;1-11-3-4-12(8-28-11)33-22-30-20-17(16-18(25)13(24)7-14(27-2)19(16)29-20)21(31-22)32-9-23(10-32)6-5-15(23)26;1-12-3-4-16(11-28-12)31-23-29-20-8-17-18(6-14(24)7-19(17)26-2)21(20)22(30-23)13-5-15(25)10-27-9-13;1-12-3-4-15(10-27-12)30-22-28-19-7-16-17(5-14(23)6-18(16)24-2)20(19)21(29-22)13-8-25-11-26-9-13/h3-4,7,9,15,27H,5-6,8,10,26H2,1-2H3,(H,29,30,31);3-4,7-8,15,27H,5-6,9-10,26H2,1-2H3,(H,29,30,31);3-7,9-11,26H,8,25H2,1-2H3;3-6,8-11,24H,7H2,1-2H3/t15-,23?;15-;;/m11../s1.

What are the key properties of 4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine?

4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine has a molecular weight of 1717.82 g/mol, XLogP of 16.26, 16 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-[(7R)-7-amino-2-azaspiro[3.3]heptan-2-yl]-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine;4-(5-amino-3-pyridinyl)-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-indeno[2,1-d]pyrimidin-8-amine;6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-4-pyrimidin-5-yl-9H-indeno[2,1-d]pyrimidin-8-amine is sourced from PubChem (CID 160676236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).