2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

C76H87ClF3N31O4 — CID 157420230

About 2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 157420230) has the molecular formula C76H87ClF3N31O4 and a molecular weight of 1591.19 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
• PubChem CID: 157420230
• Molecular Formula: C76H87ClF3N31O4
• Molecular Weight: 1591.19 g/mol
• Exact Mass: 1589.72
• IUPAC Name: 2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
• SMILES: CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(Cl)c3)nc12.CC1(C)OCCn2c1nc1c(N3CCC(C(F)(F)F)C3)nc(-c3cnc(N)nc3)nc12.CCN(c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C)C1CC1.C[C@H]1OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)nc3)nc12
• InChI: InChI=1S/C20H22ClN7O.C19H21F3N8O.C19H24N8O.C18H20N8O/c1-20(2)19-24-14-17(27(19)3-4-29-20)25-16(11-7-13(21)15(22)23-8-11)26-18(14)28-9-10-5-12(28)6-10;1-18(2)16-26-12-14(29-4-3-11(9-29)19(20,21)22)27-13(10-7-24-17(23)25-8-10)28-15(12)30(16)5-6-31-18;1-4-26(12-5-6-12)15-13-16(27-7-8-28-19(2,3)17(27)23-13)25-14(24-15)11-9-21-18(20)22-10-11;1-9-15-22-13-16(25(15)2-3-27-9)23-14(11-6-20-18(19)21-7-11)24-17(13)26-8-10-4-12(26)5-10/h7-8,10,12H,3-6,9H2,1-2H3,(H2,22,23);7-8,11H,3-6,9H2,1-2H3,(H2,23,24,25);9-10,12H,4-8H2,1-3H3,(H2,20,21,22);6-7,9-10,12H,2-5,8H2,1H3,(H2,19,20,21)/t;;;9-,10?,12?/m...1/s1
• InChIKey: BPHYIZVYWWDBDF-COTVSJRPSA-N
• XLogP: 9.18
• TPSA: 418.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.19
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?

The IUPAC name of 2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 157420230) is 2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

What is the SMILES notation for 2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?

The canonical SMILES for 2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(Cl)c3)nc12.CC1(C)OCCn2c1nc1c(N3CCC(C(F)(F)F)C3)nc(-c3cnc(N)nc3)nc12.CCN(c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C)C1CC1.C[C@H]1OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)nc3)nc12.

What is the InChIKey of 2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?

The InChIKey is BPHYIZVYWWDBDF-COTVSJRPSA-N. The full InChI is InChI=1S/C20H22ClN7O.C19H21F3N8O.C19H24N8O.C18H20N8O/c1-20(2)19-24-14-17(27(19)3-4-29-20)25-16(11-7-13(21)15(22)23-8-11)26-18(14)28-9-10-5-12(28)6-10;1-18(2)16-26-12-14(29-4-3-11(9-29)19(20,21)22)27-13(10-7-24-17(23)25-8-10)28-15(12)30(16)5-6-31-18;1-4-26(12-5-6-12)15-13-16(27-7-8-28-19(2,3)17(27)23-13)25-14(24-15)11-9-21-18(20)22-10-11;1-9-15-22-13-16(25(15)2-3-27-9)23-14(11-6-20-18(19)21-7-11)24-17(13)26-8-10-4-12(26)5-10/h7-8,10,12H,3-6,9H2,1-2H3,(H2,22,23);7-8,11H,3-6,9H2,1-2H3,(H2,23,24,25);9-10,12H,4-8H2,1-3H3,(H2,20,21,22);6-7,9-10,12H,2-5,8H2,1H3,(H2,19,20,21)/t;;;9-,10?,12?/m...1/s1.

What are the key properties of 2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?

2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 1591.19 g/mol, XLogP of 9.18, 10 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminopyrimidin-5-yl)-N-cyclopropyl-N-ethyl-6,6-dimethyl-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-chloropyridin-2-amine;5-[(6R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[6,6-dimethyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 157420230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).