5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine

C82H94F6N28O5 — CID 161148106

IUPAC5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC(C)C1=CCc2ncc(-c3nc(N4CCC(F)(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc21.CC(C)Oc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.CC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc(N)nc3)nc12.C[C@@H]1COC(C)(C)c2nc3c(C4CC4)nc(-c4cnc(N)nc4)nc3n21
InChIInChI=1S/C25H28F2N6O.C21H25F2N7O2.C18H20F2N8O.C18H21N7O/c1-14(2)16-5-6-18-17(16)11-15(12-28-18)20-30-21(32-8-7-25(26,27)13-32)19-22(31-20)33-9-10-34-24(3,4)23(33)29-19;1-11(2)32-13-7-12(8-25-15(13)24)16-27-17(29-9-21(22,23)10-29)14-18(28-16)30-5-6-31-20(3,4)19(30)26-14;1-17(2)15-24-11-13(27-4-3-18(19,20)9-27)25-12(10-7-22-16(21)23-8-10)26-14(11)28(15)5-6-29-17;1-9-8-26-18(2,3)16-23-13-12(10-4-5-10)22-14(24-15(13)25(9)16)11-6-20-17(19)21-7-11/h5,11-12,14H,6-10,13H2,1-4H3;7-8,11H,5-6,9-10H2,1-4H3,(H2,24,25);7-8H,3-6,9H2,1-2H3,(H2,21,22,23);6-7,9-10H,4-5,8H2,1-3H3,(H2,19,20,21)/t;;;9-/m...1/s1
InChIKeyUOHXRJXENNJMLY-PQIRLWHYSA-N
MW1665.83 g/mol
LogP12.12
Rot. Bonds11

About 5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine

5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine (PubChem CID 161148106) has the molecular formula C82H94F6N28O5 and a molecular weight of 1665.83 g/mol. Its IUPAC name is 5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine.

Molecular Properties

Compound Name5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
PubChem CID161148106
Molecular FormulaC82H94F6N28O5
Molecular Weight1665.83 g/mol
Exact Mass1664.79
IUPAC Name5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC(C)C1=CCc2ncc(-c3nc(N4CCC(F)(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc21.CC(C)Oc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.CC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc(N)nc3)nc12.C[C@@H]1COC(C)(C)c2nc3c(C4CC4)nc(-c4cnc(N)nc4)nc3n21
InChIInChI=1S/C25H28F2N6O.C21H25F2N7O2.C18H20F2N8O.C18H21N7O/c1-14(2)16-5-6-18-17(16)11-15(12-28-18)20-30-21(32-8-7-25(26,27)13-32)19-22(31-20)33-9-10-34-24(3,4)23(33)29-19;1-11(2)32-13-7-12(8-25-15(13)24)16-27-17(29-9-21(22,23)10-29)14-18(28-16)30-5-6-31-20(3,4)19(30)26-14;1-17(2)15-24-11-13(27-4-3-18(19,20)9-27)25-12(10-7-22-16(21)23-8-10)26-14(11)28(15)5-6-29-17;1-9-8-26-18(2,3)16-23-13-12(10-4-5-10)22-14(24-15(13)25(9)16)11-6-20-17(19)21-7-11/h5,11-12,14H,6-10,13H2,1-4H3;7-8,11H,5-6,9-10H2,1-4H3,(H2,24,25);7-8H,3-6,9H2,1-2H3,(H2,21,22,23);6-7,9-10H,4-5,8H2,1-3H3,(H2,19,20,21)/t;;;9-/m...1/s1
InChIKeyUOHXRJXENNJMLY-PQIRLWHYSA-N
XLogP12.12
TPSA385.67 Ų
H-Bond Donors3
H-Bond Acceptors33
Rotatable Bonds11
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.83
LogP ≤ 512.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1033

Analyze 5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine?
The IUPAC name of 5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine (CID 161148106) is 5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine.
What is the SMILES notation for 5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine?
The canonical SMILES for 5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine is CC(C)C1=CCc2ncc(-c3nc(N4CCC(F)(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc21.CC(C)Oc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.CC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc(N)nc3)nc12.C[C@@H]1COC(C)(C)c2nc3c(C4CC4)nc(-c4cnc(N)nc4)nc3n21.
What is the InChIKey of 5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine?
The InChIKey is UOHXRJXENNJMLY-PQIRLWHYSA-N. The full InChI is InChI=1S/C25H28F2N6O.C21H25F2N7O2.C18H20F2N8O.C18H21N7O/c1-14(2)16-5-6-18-17(16)11-15(12-28-18)20-30-21(32-8-7-25(26,27)13-32)19-22(31-20)33-9-10-34-24(3,4)23(33)29-19;1-11(2)32-13-7-12(8-25-15(13)24)16-27-17(29-9-21(22,23)10-29)14-18(28-16)30-5-6-31-20(3,4)19(30)26-14;1-17(2)15-24-11-13(27-4-3-18(19,20)9-27)25-12(10-7-22-16(21)23-8-10)26-14(11)28(15)5-6-29-17;1-9-8-26-18(2,3)16-23-13-12(10-4-5-10)22-14(24-15(13)25(9)16)11-6-20-17(19)21-7-11/h5,11-12,14H,6-10,13H2,1-4H3;7-8,11H,5-6,9-10H2,1-4H3,(H2,24,25);7-8H,3-6,9H2,1-2H3,(H2,21,22,23);6-7,9-10H,4-5,8H2,1-3H3,(H2,19,20,21)/t;;;9-/m...1/s1.
What are the key properties of 5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine?
5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine has a molecular weight of 1665.83 g/mol, XLogP of 12.12, 11 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9R)-4-cyclopropyl-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-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-(5-propan-2-yl-7H-cyclopenta[b]pyridin-3-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine is sourced from PubChem (CID 161148106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).