[(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane

C177H203Cl3F3N29O42S14 — CID 159271528

IUPAC[(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane
SMILESC.C.C.C.Cc1oc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccccc21.Cc1sc(C(=O)c2cncnc2C[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2sccc21.Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccc(C3CC3)cc21.Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)cc1C1OCCc2ccccc21.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCCc4ccc(Cl)cc43)cs2)C[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4cc(F)c(F)cc43)cs2)C[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4ccc(Cl)nc43)c(Cl)s2)C[C@@H]1O
InChIInChI=1S/C28H32N4O6S2.C25H27FN4O6S2.C25H28N4O7S.C24H26ClN5O5S2.C24H24F2N4O6S2.C24H27N3O6S3.C23H23Cl2N5O6S2.4CH4/c1-15-21(27-22-9-18(16-2-3-16)5-4-17(22)6-7-37-27)11-25(39-15)26(34)23-12-30-14-31-28(23)32-20-8-19(24(33)10-20)13-38-40(29,35)36;1-13-17(24-16-5-3-2-4-14(16)6-7-35-24)9-20(37-13)23(32)18-10-28-12-29-25(18)30-19-8-15(22(31)21(19)26)11-36-38(27,33)34;1-14-19(24-18-5-3-2-4-15(18)6-7-34-24)10-22(36-14)23(31)20-11-27-13-28-25(20)29-17-8-16(21(30)9-17)12-35-37(26,32)33;25-16-2-1-13-3-4-28-22(18(13)7-16)15-6-21(36-11-15)23(32)19-9-27-12-29-24(19)30-17-5-14(20(31)8-17)10-35-37(26,33)34;25-18-4-12-1-2-35-23(16(12)7-19(18)26)14-5-21(37-10-14)22(32)17-8-28-11-29-24(17)30-15-3-13(20(31)6-15)9-36-38(27,33)34;1-13-17(24-16-3-5-34-21(16)2-4-32-24)9-22(35-13)23(29)18-10-26-12-27-19(18)7-14-6-15(20(28)8-14)11-33-36(25,30)31;24-18-2-1-11-3-4-35-21(19(11)30-18)14-7-17(37-22(14)25)20(32)15-8-27-10-28-23(15)29-13-5-12(16(31)6-13)9-36-38(26,33)34;;;;/h4-5,9,11-12,14,16,19-20,24,27,33H,2-3,6-8,10,13H2,1H3,(H2,29,35,36)(H,30,31,32);2-5,9-10,12,15,19,21-22,24,31H,6-8,11H2,1H3,(H2,27,33,34)(H,28,29,30);2-5,10-11,13,16-17,21,24,30H,6-9,12H2,1H3,(H2,26,32,33)(H,27,28,29);1-2,6-7,9,11-12,14,17,20,22,28,31H,3-5,8,10H2,(H2,26,33,34)(H,27,29,30);4-5,7-8,10-11,13,15,20,23,31H,1-3,6,9H2,(H2,27,33,34)(H,28,29,30);3,5,9-10,12,14-15,20,24,28H,2,4,6-8,11H2,1H3,(H2,25,30,31);1-2,7-8,10,12-13,16,21,31H,3-6,9H2,(H2,26,33,34)(H,27,28,29);4*1H4/t19-,20-,24+,27?;15-,19-,21-,22-,24?;16-,17-,21+,24?;14-,17-,20+,22?;13-,15-,20+,23?;14-,15+,20-,24?;12-,13-,16+,21?;;;;/m1111101..../s1
InChIKeyKXTURLZJACFNEQ-VLVYDGCESA-N
MW4021.02 g/mol
LogP21.20
Rot. Bonds57

About [(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane

[(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane (PubChem CID 159271528) has the molecular formula C177H203Cl3F3N29O42S14 and a molecular weight of 4021.02 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane
PubChem CID159271528
Molecular FormulaC177H203Cl3F3N29O42S14
Molecular Weight4021.02 g/mol
Exact Mass4015.97
IUPAC Name[(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane
SMILESC.C.C.C.Cc1oc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccccc21.Cc1sc(C(=O)c2cncnc2C[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2sccc21.Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccc(C3CC3)cc21.Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)cc1C1OCCc2ccccc21.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCCc4ccc(Cl)cc43)cs2)C[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4cc(F)c(F)cc43)cs2)C[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4ccc(Cl)nc43)c(Cl)s2)C[C@@H]1O
InChIInChI=1S/C28H32N4O6S2.C25H27FN4O6S2.C25H28N4O7S.C24H26ClN5O5S2.C24H24F2N4O6S2.C24H27N3O6S3.C23H23Cl2N5O6S2.4CH4/c1-15-21(27-22-9-18(16-2-3-16)5-4-17(22)6-7-37-27)11-25(39-15)26(34)23-12-30-14-31-28(23)32-20-8-19(24(33)10-20)13-38-40(29,35)36;1-13-17(24-16-5-3-2-4-14(16)6-7-35-24)9-20(37-13)23(32)18-10-28-12-29-25(18)30-19-8-15(22(31)21(19)26)11-36-38(27,33)34;1-14-19(24-18-5-3-2-4-15(18)6-7-34-24)10-22(36-14)23(31)20-11-27-13-28-25(20)29-17-8-16(21(30)9-17)12-35-37(26,32)33;25-16-2-1-13-3-4-28-22(18(13)7-16)15-6-21(36-11-15)23(32)19-9-27-12-29-24(19)30-17-5-14(20(31)8-17)10-35-37(26,33)34;25-18-4-12-1-2-35-23(16(12)7-19(18)26)14-5-21(37-10-14)22(32)17-8-28-11-29-24(17)30-15-3-13(20(31)6-15)9-36-38(27,33)34;1-13-17(24-16-3-5-34-21(16)2-4-32-24)9-22(35-13)23(29)18-10-26-12-27-19(18)7-14-6-15(20(28)8-14)11-33-36(25,30)31;24-18-2-1-11-3-4-35-21(19(11)30-18)14-7-17(37-22(14)25)20(32)15-8-27-10-28-23(15)29-13-5-12(16(31)6-13)9-36-38(26,33)34;;;;/h4-5,9,11-12,14,16,19-20,24,27,33H,2-3,6-8,10,13H2,1H3,(H2,29,35,36)(H,30,31,32);2-5,9-10,12,15,19,21-22,24,31H,6-8,11H2,1H3,(H2,27,33,34)(H,28,29,30);2-5,10-11,13,16-17,21,24,30H,6-9,12H2,1H3,(H2,26,32,33)(H,27,28,29);1-2,6-7,9,11-12,14,17,20,22,28,31H,3-5,8,10H2,(H2,26,33,34)(H,27,29,30);4-5,7-8,10-11,13,15,20,23,31H,1-3,6,9H2,(H2,27,33,34)(H,28,29,30);3,5,9-10,12,14-15,20,24,28H,2,4,6-8,11H2,1H3,(H2,25,30,31);1-2,7-8,10,12-13,16,21,31H,3-6,9H2,(H2,26,33,34)(H,27,28,29);4*1H4/t19-,20-,24+,27?;15-,19-,21-,22-,24?;16-,17-,21+,24?;14-,17-,20+,22?;13-,15-,20+,23?;14-,15+,20-,24?;12-,13-,16+,21?;;;;/m1111101..../s1
InChIKeyKXTURLZJACFNEQ-VLVYDGCESA-N
XLogP21.20
TPSA1092.91 Ų
H-Bond Donors21
H-Bond Acceptors71
Rotatable Bonds57
Heavy Atoms268
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004021.02
LogP ≤ 521.20
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1071

Analyze [(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane with MolForge

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What is the IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane?
The IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane (CID 159271528) is [(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane is C.C.C.C.Cc1oc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccccc21.Cc1sc(C(=O)c2cncnc2C[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2sccc21.Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccc(C3CC3)cc21.Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)cc1C1OCCc2ccccc21.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCCc4ccc(Cl)cc43)cs2)C[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4cc(F)c(F)cc43)cs2)C[C@@H]1O.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4ccc(Cl)nc43)c(Cl)s2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane?
The InChIKey is KXTURLZJACFNEQ-VLVYDGCESA-N. The full InChI is InChI=1S/C28H32N4O6S2.C25H27FN4O6S2.C25H28N4O7S.C24H26ClN5O5S2.C24H24F2N4O6S2.C24H27N3O6S3.C23H23Cl2N5O6S2.4CH4/c1-15-21(27-22-9-18(16-2-3-16)5-4-17(22)6-7-37-27)11-25(39-15)26(34)23-12-30-14-31-28(23)32-20-8-19(24(33)10-20)13-38-40(29,35)36;1-13-17(24-16-5-3-2-4-14(16)6-7-35-24)9-20(37-13)23(32)18-10-28-12-29-25(18)30-19-8-15(22(31)21(19)26)11-36-38(27,33)34;1-14-19(24-18-5-3-2-4-15(18)6-7-34-24)10-22(36-14)23(31)20-11-27-13-28-25(20)29-17-8-16(21(30)9-17)12-35-37(26,32)33;25-16-2-1-13-3-4-28-22(18(13)7-16)15-6-21(36-11-15)23(32)19-9-27-12-29-24(19)30-17-5-14(20(31)8-17)10-35-37(26,33)34;25-18-4-12-1-2-35-23(16(12)7-19(18)26)14-5-21(37-10-14)22(32)17-8-28-11-29-24(17)30-15-3-13(20(31)6-15)9-36-38(27,33)34;1-13-17(24-16-3-5-34-21(16)2-4-32-24)9-22(35-13)23(29)18-10-26-12-27-19(18)7-14-6-15(20(28)8-14)11-33-36(25,30)31;24-18-2-1-11-3-4-35-21(19(11)30-18)14-7-17(37-22(14)25)20(32)15-8-27-10-28-23(15)29-13-5-12(16(31)6-13)9-36-38(26,33)34;;;;/h4-5,9,11-12,14,16,19-20,24,27,33H,2-3,6-8,10,13H2,1H3,(H2,29,35,36)(H,30,31,32);2-5,9-10,12,15,19,21-22,24,31H,6-8,11H2,1H3,(H2,27,33,34)(H,28,29,30);2-5,10-11,13,16-17,21,24,30H,6-9,12H2,1H3,(H2,26,32,33)(H,27,28,29);1-2,6-7,9,11-12,14,17,20,22,28,31H,3-5,8,10H2,(H2,26,33,34)(H,27,29,30);4-5,7-8,10-11,13,15,20,23,31H,1-3,6,9H2,(H2,27,33,34)(H,28,29,30);3,5,9-10,12,14-15,20,24,28H,2,4,6-8,11H2,1H3,(H2,25,30,31);1-2,7-8,10,12-13,16,21,31H,3-6,9H2,(H2,26,33,34)(H,27,28,29);4*1H4/t19-,20-,24+,27?;15-,19-,21-,22-,24?;16-,17-,21+,24?;14-,17-,20+,22?;13-,15-,20+,23?;14-,15+,20-,24?;12-,13-,16+,21?;;;;/m1111101..../s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane?
[(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane has a molecular weight of 4021.02 g/mol, XLogP of 21.20, 57 rotatable bonds, 21 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[5-chloro-4-(2-chloro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(7-cyclopropyl-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3R,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4S)-4-[[5-[4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]methyl]-2-hydroxycyclopentyl]methyl sulfamate;methane is sourced from PubChem (CID 159271528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).