[(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C67H71Br2Cl2N13O19S6 — CID 162176505

About [(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 162176505) has the molecular formula C67H71Br2Cl2N13O19S6 and a molecular weight of 1785.49 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 162176505
• Molecular Formula: C67H71Br2Cl2N13O19S6
• Molecular Weight: 1785.49 g/mol
• Exact Mass: 1781.11
• IUPAC Name: [(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: CC(O)(c1cccc(Br)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1.CC(O)(c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(C)(=O)=O)[C@@H](O)[C@H]2O)c1)c1cccc(Br)n1.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)n3)c(Cl)s2)C[C@@H]1O
• InChI: InChI=1S/C23H25BrN4O7S2.C23H25BrN4O6S2.C21H21Cl2N5O6S2/c1-23(32,17-4-3-5-18(24)28-17)13-7-16(36-10-13)20(30)14-8-25-11-26-22(14)27-15-6-12(19(29)21(15)31)9-35-37(2,33)34;1-23(31,14-3-2-4-16(24)6-14)15-7-20(35-11-15)21(30)18-9-26-12-27-22(18)28-17-5-13(19(29)8-17)10-34-36(25,32)33;22-17-3-1-2-14(28-17)18(30)12-6-16(35-20(12)23)19(31)13-7-25-9-26-21(13)27-11-4-10(15(29)5-11)8-34-36(24,32)33/h3-5,7-8,10-12,15,19,21,29,31-32H,6,9H2,1-2H3,(H,25,26,27);2-4,6-7,9,11-13,17,19,29,31H,5,8,10H2,1H3,(H2,25,32,33)(H,26,27,28);1-3,6-7,9-11,15,18,29-30H,4-5,8H2,(H2,24,32,33)(H,25,26,27)/t12-,15-,19-,21+,23?;13-,17-,19+,23?;10-,11-,15+,18?/m111/s1
• InChIKey: ZOLSGSBPSXQLET-TZBWMSCKSA-N
• XLogP: 6.56
• TPSA: 514.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1785.49
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 162176505) is [(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is CC(O)(c1cccc(Br)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1.CC(O)(c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(C)(=O)=O)[C@@H](O)[C@H]2O)c1)c1cccc(Br)n1.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)n3)c(Cl)s2)C[C@@H]1O.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is ZOLSGSBPSXQLET-TZBWMSCKSA-N. The full InChI is InChI=1S/C23H25BrN4O7S2.C23H25BrN4O6S2.C21H21Cl2N5O6S2/c1-23(32,17-4-3-5-18(24)28-17)13-7-16(36-10-13)20(30)14-8-25-11-26-22(14)27-15-6-12(19(29)21(15)31)9-35-37(2,33)34;1-23(31,14-3-2-4-16(24)6-14)15-7-20(35-11-15)21(30)18-9-26-12-27-22(18)28-17-5-13(19(29)8-17)10-34-36(25,32)33;22-17-3-1-2-14(28-17)18(30)12-6-16(35-20(12)23)19(31)13-7-25-9-26-21(13)27-11-4-10(15(29)5-11)8-34-36(24,32)33/h3-5,7-8,10-12,15,19,21,29,31-32H,6,9H2,1-2H3,(H,25,26,27);2-4,6-7,9,11-13,17,19,29,31H,5,8,10H2,1H3,(H2,25,32,33)(H,26,27,28);1-3,6-7,9-11,15,18,29-30H,4-5,8H2,(H2,24,32,33)(H,25,26,27)/t12-,15-,19-,21+,23?;13-,17-,19+,23?;10-,11-,15+,18?/m111/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

[(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 1785.49 g/mol, XLogP of 6.56, 27 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 162176505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).