2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine

C106H126ClF7N36O8 — CID 159174631

About 2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine

2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 159174631) has the molecular formula C106H126ClF7N36O8 and a molecular weight of 2200.86 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 159174631
• Molecular Formula: C106H126ClF7N36O8
• Molecular Weight: 2200.86 g/mol
• Exact Mass: 2199.01
• IUPAC Name: 2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine
• SMILES: CC(C)N(c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C)C1CCC1.CC(C)Oc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.CC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc(N)c(Cl)c3)nc12.CC1(C)OCCn2c1nc1c(N3CCC4(COC4)C3)nc(-c3cnc(N)c(C(F)(F)F)c3)nc12.CCOc1cc(-c2nc(N3CC4CC3C4)c3nc4n(c3n2)CCOC4(C)C)cnc1N
• InChI: InChI=1S/C22H24F3N7O2.C22H27F2N7O2.C22H27N7O2.C21H28N8O.C19H20ClF2N7O/c1-20(2)19-28-14-17(31-4-3-21(9-31)10-33-11-21)29-16(30-18(14)32(19)5-6-34-20)12-7-13(22(23,24)25)15(26)27-8-12;1-12(2)33-14-9-13(10-26-16(14)25)17-28-18(30-6-5-22(23,24)11-30)15-19(29-17)31-7-8-32-21(3,4)20(31)27-15;1-4-30-15-9-13(10-24-17(15)23)18-26-19-16(20(27-18)29-11-12-7-14(29)8-12)25-21-22(2,3)31-6-5-28(19)21;1-12(2)29(14-6-5-7-14)18-15-17(28-8-9-30-21(3,4)19(28)25-15)26-16(27-18)13-10-23-20(22)24-11-13;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/h7-8H,3-6,9-11H2,1-2H3,(H2,26,27);9-10,12H,5-8,11H2,1-4H3,(H2,25,26);9-10,12,14H,4-8,11H2,1-3H3,(H2,23,24);10-12,14H,5-9H2,1-4H3,(H2,22,23,24);7-8H,3-6,9H2,1-2H3,(H2,23,24)
• InChIKey: KMCUDMWMNPTIAG-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 515.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 44
• Rotatable Bonds: 16
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2200.86
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 159174631) is 2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine is CC(C)N(c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C)C1CCC1.CC(C)Oc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.CC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc(N)c(Cl)c3)nc12.CC1(C)OCCn2c1nc1c(N3CCC4(COC4)C3)nc(-c3cnc(N)c(C(F)(F)F)c3)nc12.CCOc1cc(-c2nc(N3CC4CC3C4)c3nc4n(c3n2)CCOC4(C)C)cnc1N.

What is the InChIKey of 2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

The InChIKey is KMCUDMWMNPTIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2.C22H27F2N7O2.C22H27N7O2.C21H28N8O.C19H20ClF2N7O/c1-20(2)19-28-14-17(31-4-3-21(9-31)10-33-11-21)29-16(30-18(14)32(19)5-6-34-20)12-7-13(22(23,24)25)15(26)27-8-12;1-12(2)33-14-9-13(10-26-16(14)25)17-28-18(30-6-5-22(23,24)11-30)15-19(29-17)31-7-8-32-21(3,4)20(31)27-15;1-4-30-15-9-13(10-24-17(15)23)18-26-19-16(20(27-18)29-11-12-7-14(29)8-12)25-21-22(2,3)31-6-5-28(19)21;1-12(2)29(14-6-5-7-14)18-15-17(28-8-9-30-21(3,4)19(28)25-15)26-16(27-18)13-10-23-20(22)24-11-13;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/h7-8H,3-6,9-11H2,1-2H3,(H2,26,27);9-10,12H,5-8,11H2,1-4H3,(H2,25,26);9-10,12,14H,4-8,11H2,1-3H3,(H2,23,24);10-12,14H,5-9H2,1-4H3,(H2,22,23,24);7-8H,3-6,9H2,1-2H3,(H2,23,24).

What are the key properties of 2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine?

2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 2200.86 g/mol, XLogP of 15.22, 16 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminopyrimidin-5-yl)-N-cyclobutyl-6,6-dimethyl-N-propan-2-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-amine;5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine;3-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 159174631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).