4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

C98H112F3N39O5 — CID 162061331

About 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 162061331) has the molecular formula C98H112F3N39O5 and a molecular weight of 1973.24 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
• PubChem CID: 162061331
• Molecular Formula: C98H112F3N39O5
• Molecular Weight: 1973.24 g/mol
• Exact Mass: 1971.97
• IUPAC Name: 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
• SMILES: CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc4ccnn4c3)nc12.CC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc(N)c(F)c3)nc12.CC1CCC(C)N1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C.CC[C@]1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)nc3)nc12.Nc1ncc(-c2nc(N3CC4CC3C4)c3nc4n(c3n2)CCCOC4)cn1
• InChI: InChI=1S/C21H22N8O.C20H24N8O.C20H26N8O.C19H20F3N7O.C18H20N8O/c1-21(2)20-24-16-18(27(20)5-6-30-21)25-17(13-9-22-15-3-4-23-29(15)11-13)26-19(16)28-10-12-7-14(28)8-12;1-3-20(2)18-24-14-16(27(18)4-5-29-20)25-15(12-8-22-19(21)23-9-12)26-17(14)28-10-11-6-13(28)7-11;1-11-5-6-12(2)28(11)17-14-16(27-7-8-29-20(3,4)18(27)24-14)25-15(26-17)13-9-22-19(21)23-10-13;1-18(2)17-25-12-15(28-4-3-19(21,22)9-28)26-14(10-7-11(20)13(23)24-8-10)27-16(12)29(17)5-6-30-18;19-18-20-6-11(7-21-18)15-23-16-14(22-13-9-27-3-1-2-25(13)16)17(24-15)26-8-10-4-12(26)5-10/h3-4,9,11-12,14H,5-8,10H2,1-2H3;8-9,11,13H,3-7,10H2,1-2H3,(H2,21,22,23);9-12H,5-8H2,1-4H3,(H2,21,22,23);7-8H,3-6,9H2,1-2H3,(H2,23,24);6-7,10,12H,1-5,8-9H2,(H2,19,20,21)/t;11?,13?,20-;;;/m.0.../s1
• InChIKey: YZWOXFKHMFGGID-DMKBHUFUSA-N
• XLogP: 11.13
• TPSA: 504.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 44
• Rotatable Bonds: 11
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1973.24
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?

The IUPAC name of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 162061331) is 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?

The canonical SMILES for 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc4ccnn4c3)nc12.CC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc(N)c(F)c3)nc12.CC1CCC(C)N1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C.CC[C@]1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)nc3)nc12.Nc1ncc(-c2nc(N3CC4CC3C4)c3nc4n(c3n2)CCCOC4)cn1.

What is the InChIKey of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?

The InChIKey is YZWOXFKHMFGGID-DMKBHUFUSA-N. The full InChI is InChI=1S/C21H22N8O.C20H24N8O.C20H26N8O.C19H20F3N7O.C18H20N8O/c1-21(2)20-24-16-18(27(20)5-6-30-21)25-17(13-9-22-15-3-4-23-29(15)11-13)26-19(16)28-10-12-7-14(28)8-12;1-3-20(2)18-24-14-16(27(18)4-5-29-20)25-15(12-8-22-19(21)23-9-12)26-17(14)28-10-11-6-13(28)7-11;1-11-5-6-12(2)28(11)17-14-16(27-7-8-29-20(3,4)18(27)24-14)25-15(26-17)13-9-22-19(21)23-10-13;1-18(2)17-25-12-15(28-4-3-19(21,22)9-28)26-14(10-7-11(20)13(23)24-8-10)27-16(12)29(17)5-6-30-18;19-18-20-6-11(7-21-18)15-23-16-14(22-13-9-27-3-1-2-25(13)16)17(24-15)26-8-10-4-12(26)5-10/h3-4,9,11-12,14H,5-8,10H2,1-2H3;8-9,11,13H,3-7,10H2,1-2H3,(H2,21,22,23);9-12H,5-8H2,1-4H3,(H2,21,22,23);7-8H,3-6,9H2,1-2H3,(H2,23,24);6-7,10,12H,1-5,8-9H2,(H2,19,20,21)/t;11?,13?,20-;;;/m.0.../s1.

What are the key properties of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?

4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 1973.24 g/mol, XLogP of 11.13, 11 rotatable bonds, 4 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-ethyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,8,9,10-tetrahydropurino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine;5-[4-(2,5-dimethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 162061331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).