5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

C95H112FN39O7 — CID 158299469

About 5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 158299469) has the molecular formula C95H112FN39O7 and a molecular weight of 1931.20 g/mol. Its IUPAC name is 5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
• PubChem CID: 158299469
• Molecular Formula: C95H112FN39O7
• Molecular Weight: 1931.20 g/mol
• Exact Mass: 1929.96
• IUPAC Name: 5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
• SMILES: CC1(C)OCCn2c1nc1c(N3CC(F)C3)nc(-c3cnc(N)nc3)nc12.CC1(C)OCCn2c1nc1c(N3CC(O)C3)nc(-c3cnc4nc[nH]c4c3)nc12.COCC1CCCN1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C.C[C@@H]1CC[C@H](C)N1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C.C[C@@]1(C2CC2)OCCn2c1nc1c(C3CC3)nc(-c3cnc(N)nc3)nc12
• InChI: InChI=1S/C20H26N8O2.C20H26N8O.C19H20N8O2.C19H21N7O.C17H19FN8O/c1-20(2)18-24-14-16(27-6-4-5-13(27)11-29-3)25-15(12-9-22-19(21)23-10-12)26-17(14)28(18)7-8-30-20;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;1-19(2)18-23-13-16(26-7-11(28)8-26)24-14(25-17(13)27(18)3-4-29-19)10-5-12-15(20-6-10)22-9-21-12;1-19(12-4-5-12)17-24-14-13(10-2-3-10)23-15(11-8-21-18(20)22-9-11)25-16(14)26(17)6-7-27-19;1-17(2)15-22-11-13(25-7-10(18)8-25)23-12(9-5-20-16(19)21-6-9)24-14(11)26(15)3-4-27-17/h9-10,13H,4-8,11H2,1-3H3,(H2,21,22,23);9-12H,5-8H2,1-4H3,(H2,21,22,23);5-6,9,11,28H,3-4,7-8H2,1-2H3,(H,20,21,22);8-10,12H,2-7H2,1H3,(H2,20,21,22);5-6,10H,3-4,7-8H2,1-2H3,(H2,19,20,21)/t;11-,12+;;19-;/m...0./s1
• InChIKey: GMIBKUYJNUAONT-YMOJVBERSA-N
• XLogP: 9.15
• TPSA: 555.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 13
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1931.20
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of 5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?

The IUPAC name of 5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 158299469) is 5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-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 5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is CC1(C)OCCn2c1nc1c(N3CC(F)C3)nc(-c3cnc(N)nc3)nc12.CC1(C)OCCn2c1nc1c(N3CC(O)C3)nc(-c3cnc4nc[nH]c4c3)nc12.COCC1CCCN1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C.C[C@@H]1CC[C@H](C)N1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C.C[C@@]1(C2CC2)OCCn2c1nc1c(C3CC3)nc(-c3cnc(N)nc3)nc12.

What is the InChIKey of 5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?

The InChIKey is GMIBKUYJNUAONT-YMOJVBERSA-N. The full InChI is InChI=1S/C20H26N8O2.C20H26N8O.C19H20N8O2.C19H21N7O.C17H19FN8O/c1-20(2)18-24-14-16(27-6-4-5-13(27)11-29-3)25-15(12-9-22-19(21)23-10-12)26-17(14)28(18)7-8-30-20;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;1-19(2)18-23-13-16(26-7-11(28)8-26)24-14(25-17(13)27(18)3-4-29-19)10-5-12-15(20-6-10)22-9-21-12;1-19(12-4-5-12)17-24-14-13(10-2-3-10)23-15(11-8-21-18(20)22-9-11)25-16(14)26(17)6-7-27-19;1-17(2)15-22-11-13(25-7-10(18)8-25)23-12(9-5-20-16(19)21-6-9)24-14(11)26(15)3-4-27-17/h9-10,13H,4-8,11H2,1-3H3,(H2,21,22,23);9-12H,5-8H2,1-4H3,(H2,21,22,23);5-6,9,11,28H,3-4,7-8H2,1-2H3,(H,20,21,22);8-10,12H,2-7H2,1H3,(H2,20,21,22);5-6,10H,3-4,7-8H2,1-2H3,(H2,19,20,21)/t;11-,12+;;19-;/m...0./s1.

What are the key properties of 5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?

5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 1931.20 g/mol, XLogP of 9.15, 13 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6S)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;1-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-4-yl]azetidin-3-ol;5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 158299469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).