5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

C96H113F6N37O7 — CID 159872224

IUPAC5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCC1(C)OCCn2c1nc1c(C3CCC3)nc(-c3cnc(N)nc3)nc12.CC1(C)OCCn2c1nc1c(N3C[C@@H](F)[C@@H](F)C3)nc(-c3cnc(N)nc3)nc12.CCC1CCCN1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C.CCOc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.COc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/2C20H23F2N7O2.C20H26N8O.C18H20F2N8O.C18H21N7O/c1-19(2)18-25-13-16(28-5-4-20(21,22)10-28)26-15(27-17(13)29(18)6-7-31-19)11-8-12(30-3)14(23)24-9-11;1-4-30-12-7-11(8-24-14(12)23)15-26-16(28-9-20(21,22)10-28)13-17(27-15)29-5-6-31-19(2,3)18(29)25-13;1-4-13-6-5-7-27(13)16-14-17(28-8-9-29-20(2,3)18(28)24-14)26-15(25-16)12-10-22-19(21)23-11-12;1-18(2)16-24-12-14(27-7-10(19)11(20)8-27)25-13(9-5-22-17(21)23-6-9)26-15(12)28(16)3-4-29-18;1-18(2)16-23-13-12(10-4-3-5-10)22-14(11-8-20-17(19)21-9-11)24-15(13)25(16)6-7-26-18/h8-9H,4-7,10H2,1-3H3,(H2,23,24);7-8H,4-6,9-10H2,1-3H3,(H2,23,24);10-11,13H,4-9H2,1-3H3,(H2,21,22,23);5-6,10-11H,3-4,7-8H2,1-2H3,(H2,21,22,23);8-10H,3-7H2,1-2H3,(H2,19,20,21)/t;;;10-,11+;
InChIKeyNSMOJOAQNFUISV-NTWAUOQYSA-N
MW2011.20 g/mol
LogP11.71
Rot. Bonds14

About 5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 159872224) has the molecular formula C96H113F6N37O7 and a molecular weight of 2011.20 g/mol. Its IUPAC name is 5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
PubChem CID159872224
Molecular FormulaC96H113F6N37O7
Molecular Weight2011.20 g/mol
Exact Mass2009.95
IUPAC Name5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCC1(C)OCCn2c1nc1c(C3CCC3)nc(-c3cnc(N)nc3)nc12.CC1(C)OCCn2c1nc1c(N3C[C@@H](F)[C@@H](F)C3)nc(-c3cnc(N)nc3)nc12.CCC1CCCN1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C.CCOc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.COc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/2C20H23F2N7O2.C20H26N8O.C18H20F2N8O.C18H21N7O/c1-19(2)18-25-13-16(28-5-4-20(21,22)10-28)26-15(27-17(13)29(18)6-7-31-19)11-8-12(30-3)14(23)24-9-11;1-4-30-12-7-11(8-24-14(12)23)15-26-16(28-9-20(21,22)10-28)13-17(27-15)29-5-6-31-19(2,3)18(29)25-13;1-4-13-6-5-7-27(13)16-14-17(28-8-9-29-20(2,3)18(28)24-14)26-15(25-16)12-10-22-19(21)23-11-12;1-18(2)16-24-12-14(27-7-10(19)11(20)8-27)25-13(9-5-22-17(21)23-6-9)26-15(12)28(16)3-4-29-18;1-18(2)16-23-13-12(10-4-3-5-10)22-14(11-8-20-17(19)21-9-11)24-15(13)25(16)6-7-26-18/h8-9H,4-7,10H2,1-3H3,(H2,23,24);7-8H,4-6,9-10H2,1-3H3,(H2,23,24);10-11,13H,4-9H2,1-3H3,(H2,21,22,23);5-6,10-11H,3-4,7-8H2,1-2H3,(H2,21,22,23);8-10H,3-7H2,1-2H3,(H2,19,20,21)/t;;;10-,11+;
InChIKeyNSMOJOAQNFUISV-NTWAUOQYSA-N
XLogP11.71
TPSA528.79 Ų
H-Bond Donors5
H-Bond Acceptors44
Rotatable Bonds14
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002011.20
LogP ≤ 511.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1044

Analyze 5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

US10131675, Example 119
CID 122517474
US10131675, Example 73
CID 122517523
US10131675, Example 65
CID 122517622
US10131675, Example 77
CID 122536066
US10131675, Example 79
CID 122536073
US10131675, Example 78
CID 122536082
US10131675, Example 80
CID 122536088
US10131675, Example 69
CID 122536111
US10131675, Example 70
CID 122536112
US10131675, Example 71
CID 122536113
US10131675, Example 149
CID 122536122
US10131675, Example 72
CID 122536144

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 159872224) is 5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-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-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is CC1(C)OCCn2c1nc1c(C3CCC3)nc(-c3cnc(N)nc3)nc12.CC1(C)OCCn2c1nc1c(N3C[C@@H](F)[C@@H](F)C3)nc(-c3cnc(N)nc3)nc12.CCC1CCCN1c1nc(-c2cnc(N)nc2)nc2c1nc1n2CCOC1(C)C.CCOc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.COc1cc(-c2nc(N3CCC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.
What is the InChIKey of 5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The InChIKey is NSMOJOAQNFUISV-NTWAUOQYSA-N. The full InChI is InChI=1S/2C20H23F2N7O2.C20H26N8O.C18H20F2N8O.C18H21N7O/c1-19(2)18-25-13-16(28-5-4-20(21,22)10-28)26-15(27-17(13)29(18)6-7-31-19)11-8-12(30-3)14(23)24-9-11;1-4-30-12-7-11(8-24-14(12)23)15-26-16(28-9-20(21,22)10-28)13-17(27-15)29-5-6-31-19(2,3)18(29)25-13;1-4-13-6-5-7-27(13)16-14-17(28-8-9-29-20(2,3)18(28)24-14)26-15(25-16)12-10-22-19(21)23-11-12;1-18(2)16-24-12-14(27-7-10(19)11(20)8-27)25-13(9-5-22-17(21)23-6-9)26-15(12)28(16)3-4-29-18;1-18(2)16-23-13-12(10-4-3-5-10)22-14(11-8-20-17(19)21-9-11)24-15(13)25(16)6-7-26-18/h8-9H,4-7,10H2,1-3H3,(H2,23,24);7-8H,4-6,9-10H2,1-3H3,(H2,23,24);10-11,13H,4-9H2,1-3H3,(H2,21,22,23);5-6,10-11H,3-4,7-8H2,1-2H3,(H2,21,22,23);8-10H,3-7H2,1-2H3,(H2,19,20,21)/t;;;10-,11+;.
What are the key properties of 5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 2011.20 g/mol, XLogP of 11.71, 14 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclobutyl-6,6-dimethyl-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-ethoxypyridin-2-amine;5-[4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine;5-[4-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[4-(2-ethylpyrrolidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 159872224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).