[(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C72H79Cl4N15O16S6 — CID 160617697

IUPAC[(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESC=C(c1cc(C2OCc3ccc(Cl)cc32)c(Cl)s1)c1cncnc1N[C@@H]1C[C@H](COS(N)(=O)=O)[C@@H](O)C1.CN1CCc2ccc(Cl)c(-c3cc(C(=O)c4cncnc4N[C@@H]4C[C@H](COS(N)(=O)=O)[C@@H](O)C4)sc3Cl)c2C1.Cc1cn2c(n1)C(c1cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)sc1C)OCC2
InChIInChI=1S/C25H27Cl2N5O5S2.C24H24Cl2N4O5S2.C23H28N6O6S2/c1-32-5-4-13-2-3-19(26)22(18(13)10-32)16-8-21(38-24(16)27)23(34)17-9-29-12-30-25(17)31-15-6-14(20(33)7-15)11-37-39(28,35)36;1-12(21-7-18(23(26)36-21)22-17-5-15(25)3-2-13(17)9-34-22)19-8-28-11-29-24(19)30-16-4-14(20(31)6-16)10-35-37(27,32)33;1-12-9-29-3-4-34-21(23(29)27-12)16-7-19(36-13(16)2)20(31)17-8-25-11-26-22(17)28-15-5-14(18(30)6-15)10-35-37(24,32)33/h2-3,8-9,12,14-15,20,33H,4-7,10-11H2,1H3,(H2,28,35,36)(H,29,30,31);2-3,5,7-8,11,14,16,20,22,31H,1,4,6,9-10H2,(H2,27,32,33)(H,28,29,30);7-9,11,14-15,18,21,30H,3-6,10H2,1-2H3,(H2,24,32,33)(H,25,26,28)/t14-,15-,20+;14-,16-,20+,22?;14-,15-,18+,21?/m111/s1
InChIKeyRGHMTIYNXMNACK-FMLOAYRRSA-N
MW1744.73 g/mol
LogP9.27
Rot. Bonds24

About [(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 160617697) has the molecular formula C72H79Cl4N15O16S6 and a molecular weight of 1744.73 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID160617697
Molecular FormulaC72H79Cl4N15O16S6
Molecular Weight1744.73 g/mol
Exact Mass1741.29
IUPAC Name[(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESC=C(c1cc(C2OCc3ccc(Cl)cc32)c(Cl)s1)c1cncnc1N[C@@H]1C[C@H](COS(N)(=O)=O)[C@@H](O)C1.CN1CCc2ccc(Cl)c(-c3cc(C(=O)c4cncnc4N[C@@H]4C[C@H](COS(N)(=O)=O)[C@@H](O)C4)sc3Cl)c2C1.Cc1cn2c(n1)C(c1cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)sc1C)OCC2
InChIInChI=1S/C25H27Cl2N5O5S2.C24H24Cl2N4O5S2.C23H28N6O6S2/c1-32-5-4-13-2-3-19(26)22(18(13)10-32)16-8-21(38-24(16)27)23(34)17-9-29-12-30-25(17)31-15-6-14(20(33)7-15)11-37-39(28,35)36;1-12(21-7-18(23(26)36-21)22-17-5-15(25)3-2-13(17)9-34-22)19-8-28-11-29-24(19)30-16-4-14(20(31)6-16)10-35-37(27,32)33;1-12-9-29-3-4-34-21(23(29)27-12)16-7-19(36-13(16)2)20(31)17-8-25-11-26-22(17)28-15-5-14(18(30)6-15)10-35-37(24,32)33/h2-3,8-9,12,14-15,20,33H,4-7,10-11H2,1H3,(H2,28,35,36)(H,29,30,31);2-3,5,7-8,11,14,16,20,22,31H,1,4,6,9-10H2,(H2,27,32,33)(H,28,29,30);7-9,11,14-15,18,21,30H,3-6,10H2,1-2H3,(H2,24,32,33)(H,25,26,28)/t14-,15-,20+;14-,16-,20+,22?;14-,15-,18+,21?/m111/s1
InChIKeyRGHMTIYNXMNACK-FMLOAYRRSA-N
XLogP9.27
TPSA455.95 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001744.73
LogP ≤ 59.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Analyze [(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 160617697) is [(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is C=C(c1cc(C2OCc3ccc(Cl)cc32)c(Cl)s1)c1cncnc1N[C@@H]1C[C@H](COS(N)(=O)=O)[C@@H](O)C1.CN1CCc2ccc(Cl)c(-c3cc(C(=O)c4cncnc4N[C@@H]4C[C@H](COS(N)(=O)=O)[C@@H](O)C4)sc3Cl)c2C1.Cc1cn2c(n1)C(c1cc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)sc1C)OCC2.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is RGHMTIYNXMNACK-FMLOAYRRSA-N. The full InChI is InChI=1S/C25H27Cl2N5O5S2.C24H24Cl2N4O5S2.C23H28N6O6S2/c1-32-5-4-13-2-3-19(26)22(18(13)10-32)16-8-21(38-24(16)27)23(34)17-9-29-12-30-25(17)31-15-6-14(20(33)7-15)11-37-39(28,35)36;1-12(21-7-18(23(26)36-21)22-17-5-15(25)3-2-13(17)9-34-22)19-8-28-11-29-24(19)30-16-4-14(20(31)6-16)10-35-37(27,32)33;1-12-9-29-3-4-34-21(23(29)27-12)16-7-19(36-13(16)2)20(31)17-8-25-11-26-22(17)28-15-5-14(18(30)6-15)10-35-37(24,32)33/h2-3,8-9,12,14-15,20,33H,4-7,10-11H2,1H3,(H2,28,35,36)(H,29,30,31);2-3,5,7-8,11,14,16,20,22,31H,1,4,6,9-10H2,(H2,27,32,33)(H,28,29,30);7-9,11,14-15,18,21,30H,3-6,10H2,1-2H3,(H2,24,32,33)(H,25,26,28)/t14-,15-,20+;14-,16-,20+,22?;14-,15-,18+,21?/m111/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 1744.73 g/mol, XLogP of 9.27, 24 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[1-[5-chloro-4-(6-chloro-1,3-dihydro-2-benzofuran-1-yl)thiophen-2-yl]ethenyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-(2-methyl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 160617697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).