(4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine

C172H171N29O17S3 — CID 157095789

IUPAC(4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine
SMILESCC1=NC2(CCc3c(-c4ccsc4)ccc(-c4ccsc4)c3C2)CO1.CC1=NC2(CO1)COc1c(cccc1-c1cnccn1)C2.CC1=NC2(CO1)COc1c(cccc1-c1cscn1)C2.CC1=NC2(COc3c(cccc3-c3cncnc3)C2)C(C)O1.CC1=N[C@]2(COc3c(cccc3-c3cncnc3)C2)[C@@H](C)O1.COc1ccc(-c2cncnc2)c2c1CC1(CC2)N=C(C)OC1C.COc1ccc(-c2cncnc2)c2c1C[C@]1(CC2)N=C(N)O[C@@H]1C.NC1=N[C@@]2(CO1)COc1c(cccc1-c1cncnc1)C2.[2H]C1([2H])OC(C)=N[C@@]12CCc1cccc(-c3cncnc3)c1C2.[2H]C1([2H])OC(C)=N[C@]12CCc1cccc(-c3cncnc3)c1C2
InChIInChI=1S/C21H19NOS2.C19H21N3O2.C18H20N4O2.2C17H17N3O2.2C17H17N3O.C16H15N3O2.C15H14N4O2.C15H14N2O2S/c1-14-22-21(13-23-14)7-4-19-17(15-5-8-24-11-15)2-3-18(20(19)10-21)16-6-9-25-12-16;1-12-19(22-13(2)24-12)7-6-16-15(14-9-20-11-21-10-14)4-5-18(23-3)17(16)8-19;1-11-18(22-17(19)24-11)6-5-14-13(12-8-20-10-21-9-12)3-4-16(23-2)15(14)7-18;2*1-11-17(20-12(2)22-11)6-13-4-3-5-15(16(13)21-9-17)14-7-18-10-19-8-14;2*1-12-20-17(10-21-12)6-5-13-3-2-4-15(16(13)7-17)14-8-18-11-19-9-14;1-11-19-16(9-20-11)7-12-3-2-4-13(15(12)21-10-16)14-8-17-5-6-18-14;16-14-19-15(8-21-14)4-10-2-1-3-12(13(10)20-7-15)11-5-17-9-18-6-11;1-10-17-15(7-18-10)5-11-3-2-4-12(14(11)19-8-15)13-6-20-9-16-13/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3;4-5,9-12H,6-8H2,1-3H3;3-4,8-11H,5-7H2,1-2H3,(H2,19,22);2*3-5,7-8,10-11H,6,9H2,1-2H3;2*2-4,8-9,11H,5-7,10H2,1H3;2-6,8H,7,9-10H2,1H3;1-3,5-6,9H,4,7-8H2,(H2,16,19);2-4,6,9H,5,7-8H2,1H3/t;;11-,18+;11-,17-;;2*17-;;15-;/m..11.10.1./s1/i;;;;;2*10D2;;;
InChIKeyAFESHZUDIXAFTO-ASBCCBBSSA-N
MW3016.67 g/mol
LogP28.46
Rot. Bonds13

About (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine

(4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine (PubChem CID 157095789) has the molecular formula C172H171N29O17S3 and a molecular weight of 3016.67 g/mol. Its IUPAC name is (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine
PubChem CID157095789
Molecular FormulaC172H171N29O17S3
Molecular Weight3016.67 g/mol
Exact Mass3014.28
IUPAC Name(4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine
SMILESCC1=NC2(CCc3c(-c4ccsc4)ccc(-c4ccsc4)c3C2)CO1.CC1=NC2(CO1)COc1c(cccc1-c1cnccn1)C2.CC1=NC2(CO1)COc1c(cccc1-c1cscn1)C2.CC1=NC2(COc3c(cccc3-c3cncnc3)C2)C(C)O1.CC1=N[C@]2(COc3c(cccc3-c3cncnc3)C2)[C@@H](C)O1.COc1ccc(-c2cncnc2)c2c1CC1(CC2)N=C(C)OC1C.COc1ccc(-c2cncnc2)c2c1C[C@]1(CC2)N=C(N)O[C@@H]1C.NC1=N[C@@]2(CO1)COc1c(cccc1-c1cncnc1)C2.[2H]C1([2H])OC(C)=N[C@@]12CCc1cccc(-c3cncnc3)c1C2.[2H]C1([2H])OC(C)=N[C@]12CCc1cccc(-c3cncnc3)c1C2
InChIInChI=1S/C21H19NOS2.C19H21N3O2.C18H20N4O2.2C17H17N3O2.2C17H17N3O.C16H15N3O2.C15H14N4O2.C15H14N2O2S/c1-14-22-21(13-23-14)7-4-19-17(15-5-8-24-11-15)2-3-18(20(19)10-21)16-6-9-25-12-16;1-12-19(22-13(2)24-12)7-6-16-15(14-9-20-11-21-10-14)4-5-18(23-3)17(16)8-19;1-11-18(22-17(19)24-11)6-5-14-13(12-8-20-10-21-9-12)3-4-16(23-2)15(14)7-18;2*1-11-17(20-12(2)22-11)6-13-4-3-5-15(16(13)21-9-17)14-7-18-10-19-8-14;2*1-12-20-17(10-21-12)6-5-13-3-2-4-15(16(13)7-17)14-8-18-11-19-9-14;1-11-19-16(9-20-11)7-12-3-2-4-13(15(12)21-10-16)14-8-17-5-6-18-14;16-14-19-15(8-21-14)4-10-2-1-3-12(13(10)20-7-15)11-5-17-9-18-6-11;1-10-17-15(7-18-10)5-11-3-2-4-12(14(11)19-8-15)13-6-20-9-16-13/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3;4-5,9-12H,6-8H2,1-3H3;3-4,8-11H,5-7H2,1-2H3,(H2,19,22);2*3-5,7-8,10-11H,6,9H2,1-2H3;2*2-4,8-9,11H,5-7,10H2,1H3;2-6,8H,7,9-10H2,1H3;1-3,5-6,9H,4,7-8H2,(H2,16,19);2-4,6,9H,5,7-8H2,1H3/t;;11-,18+;11-,17-;;2*17-;;15-;/m..11.10.1./s1/i;;;;;2*10D2;;;
InChIKeyAFESHZUDIXAFTO-ASBCCBBSSA-N
XLogP28.46
TPSA551.68 Ų
H-Bond Donors2
H-Bond Acceptors49
Rotatable Bonds13
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003016.67
LogP ≤ 528.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1049

Analyze (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine?
The IUPAC name of (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine (CID 157095789) is (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine?
The canonical SMILES for (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine is CC1=NC2(CCc3c(-c4ccsc4)ccc(-c4ccsc4)c3C2)CO1.CC1=NC2(CO1)COc1c(cccc1-c1cnccn1)C2.CC1=NC2(CO1)COc1c(cccc1-c1cscn1)C2.CC1=NC2(COc3c(cccc3-c3cncnc3)C2)C(C)O1.CC1=N[C@]2(COc3c(cccc3-c3cncnc3)C2)[C@@H](C)O1.COc1ccc(-c2cncnc2)c2c1CC1(CC2)N=C(C)OC1C.COc1ccc(-c2cncnc2)c2c1C[C@]1(CC2)N=C(N)O[C@@H]1C.NC1=N[C@@]2(CO1)COc1c(cccc1-c1cncnc1)C2.[2H]C1([2H])OC(C)=N[C@@]12CCc1cccc(-c3cncnc3)c1C2.[2H]C1([2H])OC(C)=N[C@]12CCc1cccc(-c3cncnc3)c1C2.
What is the InChIKey of (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine?
The InChIKey is AFESHZUDIXAFTO-ASBCCBBSSA-N. The full InChI is InChI=1S/C21H19NOS2.C19H21N3O2.C18H20N4O2.2C17H17N3O2.2C17H17N3O.C16H15N3O2.C15H14N4O2.C15H14N2O2S/c1-14-22-21(13-23-14)7-4-19-17(15-5-8-24-11-15)2-3-18(20(19)10-21)16-6-9-25-12-16;1-12-19(22-13(2)24-12)7-6-16-15(14-9-20-11-21-10-14)4-5-18(23-3)17(16)8-19;1-11-18(22-17(19)24-11)6-5-14-13(12-8-20-10-21-9-12)3-4-16(23-2)15(14)7-18;2*1-11-17(20-12(2)22-11)6-13-4-3-5-15(16(13)21-9-17)14-7-18-10-19-8-14;2*1-12-20-17(10-21-12)6-5-13-3-2-4-15(16(13)7-17)14-8-18-11-19-9-14;1-11-19-16(9-20-11)7-12-3-2-4-13(15(12)21-10-16)14-8-17-5-6-18-14;16-14-19-15(8-21-14)4-10-2-1-3-12(13(10)20-7-15)11-5-17-9-18-6-11;1-10-17-15(7-18-10)5-11-3-2-4-12(14(11)19-8-15)13-6-20-9-16-13/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3;4-5,9-12H,6-8H2,1-3H3;3-4,8-11H,5-7H2,1-2H3,(H2,19,22);2*3-5,7-8,10-11H,6,9H2,1-2H3;2*2-4,8-9,11H,5-7,10H2,1H3;2-6,8H,7,9-10H2,1H3;1-3,5-6,9H,4,7-8H2,(H2,16,19);2-4,6,9H,5,7-8H2,1H3/t;;11-,18+;11-,17-;;2*17-;;15-;/m..11.10.1./s1/i;;;;;2*10D2;;;.
What are the key properties of (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine?
(4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine has a molecular weight of 3016.67 g/mol, XLogP of 28.46, 13 rotatable bonds, 2 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];(4S)-5,5-dideuterio-2-methyl-5'-pyrimidin-5-ylspiro[1,3-oxazole-4,3'-2,4-dihydro-1H-naphthalene];2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R,5'R)-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];5-methoxy-2',5'-dimethyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];(3S,5'R)-5-methoxy-5'-methyl-8-pyrimidin-5-ylspiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole]-2'-amine;2'-methyl-5,8-di(thiophen-3-yl)spiro[2,4-dihydro-1H-naphthalene-3,4'-5H-1,3-oxazole];2'-methyl-8-pyrazin-2-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];2'-methyl-8-(1,3-thiazol-4-yl)spiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole];(3R)-8-pyrimidin-5-ylspiro[2,4-dihydrochromene-3,4'-5H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 157095789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).