4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

C99H109F2N41O6 — CID 161345333

About 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 161345333) has the molecular formula C99H109F2N41O6 and a molecular weight of 2007.24 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
• PubChem CID: 161345333
• Molecular Formula: C99H109F2N41O6
• Molecular Weight: 2007.24 g/mol
• Exact Mass: 2005.95
• IUPAC Name: 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
• SMILES: CC1(C)OCCn2c1nc1c(N3CC4(CCC4)C3)nc(-c3cnc(N)nc3)nc12.CC1(C)OCCn2c1nc1c(N3CC4(COC4)C3)nc(-c3cnc(N)nc3)nc12.CC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc4ccnn4c3)nc12.Cc1[nH]nc2ncc(-c3nc(N4CC5CC4C5)c4nc5n(c4n3)CCOC5(C)C)cc12.Cn1cc(-c2nc(-c3cnc(N)nc3)nc3c2nc2n3CCOC2(C)C)cn1
• InChI: InChI=1S/C22H24N8O.C20H20F2N8O.C20H24N8O.C19H22N8O2.C18H19N9O/c1-11-15-8-13(9-23-18(15)28-27-11)17-25-19-16(20(26-17)30-10-12-6-14(30)7-12)24-21-22(2,3)31-5-4-29(19)21;1-19(2)18-25-14-16(28-6-4-20(21,22)11-28)26-15(27-17(14)29(18)7-8-31-19)12-9-23-13-3-5-24-30(13)10-12;1-19(2)17-24-13-15(27-10-20(11-27)4-3-5-20)25-14(12-8-22-18(21)23-9-12)26-16(13)28(17)6-7-29-19;1-18(2)16-23-12-14(26-7-19(8-26)9-28-10-19)24-13(11-5-21-17(20)22-6-11)25-15(12)27(16)3-4-29-18;1-18(2)16-24-13-12(11-8-22-26(3)9-11)23-14(10-6-20-17(19)21-7-10)25-15(13)27(16)4-5-28-18/h8-9,12,14H,4-7,10H2,1-3H3,(H,23,27,28);3,5,9-10H,4,6-8,11H2,1-2H3;8-9H,3-7,10-11H2,1-2H3,(H2,21,22,23);5-6H,3-4,7-10H2,1-2H3,(H2,20,21,22);6-9H,4-5H2,1-3H3,(H2,19,20,21)
• InChIKey: VNFDWFHDRXCOLG-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 531.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 46
• Rotatable Bonds: 10
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2007.24
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 161345333) is 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is CC1(C)OCCn2c1nc1c(N3CC4(CCC4)C3)nc(-c3cnc(N)nc3)nc12.CC1(C)OCCn2c1nc1c(N3CC4(COC4)C3)nc(-c3cnc(N)nc3)nc12.CC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc4ccnn4c3)nc12.Cc1[nH]nc2ncc(-c3nc(N4CC5CC4C5)c4nc5n(c4n3)CCOC5(C)C)cc12.Cn1cc(-c2nc(-c3cnc(N)nc3)nc3c2nc2n3CCOC2(C)C)cn1.

What is the InChIKey of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?

The InChIKey is VNFDWFHDRXCOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O.C20H20F2N8O.C20H24N8O.C19H22N8O2.C18H19N9O/c1-11-15-8-13(9-23-18(15)28-27-11)17-25-19-16(20(26-17)30-10-12-6-14(30)7-12)24-21-22(2,3)31-5-4-29(19)21;1-19(2)18-25-14-16(28-6-4-20(21,22)11-28)26-15(27-17(14)29(18)7-8-31-19)12-9-23-13-3-5-24-30(13)10-12;1-19(2)17-24-13-15(27-10-20(11-27)4-3-5-20)25-14(12-8-22-18(21)23-9-12)26-16(13)28(17)6-7-29-19;1-18(2)16-23-12-14(26-7-19(8-26)9-28-10-19)24-13(11-5-21-17(20)22-6-11)25-15(12)27(16)3-4-29-18;1-18(2)16-24-13-12(11-8-22-26(3)9-11)23-14(10-6-20-17(19)21-7-10)25-15(13)27(16)4-5-28-18/h8-9,12,14H,4-7,10H2,1-3H3,(H,23,27,28);3,5,9-10H,4,6-8,11H2,1-2H3;8-9H,3-7,10-11H2,1-2H3,(H2,21,22,23);5-6H,3-4,7-10H2,1-2H3,(H2,20,21,22);6-9H,4-5H2,1-3H3,(H2,19,20,21).

What are the key properties of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-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-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 2007.24 g/mol, XLogP of 10.20, 10 rotatable bonds, 4 hydrogen bond donors, and 46 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-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[4-(2-azaspiro[3.3]heptan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine;5-[6,6-dimethyl-4-(1-methylpyrazol-4-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 161345333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).