(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane

C90H140N20O13S5 — CID 157473760

About (3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane

(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane (PubChem CID 157473760) has the molecular formula C90H140N20O13S5 and a molecular weight of 1870.57 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane.

Molecular Properties

• Compound Name: (3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane
• PubChem CID: 157473760
• Molecular Formula: C90H140N20O13S5
• Molecular Weight: 1870.57 g/mol
• Exact Mass: 1868.95
• IUPAC Name: (3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane
• SMILES: CCCC[C@@H](CCO)Nc1nc(C)ncc1OCCCc1ccc2c(c1)OCO2.CCCC[C@@H](CCOC(=O)C(C)C)Nc1nc(N)ncc1OC.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cc2ccccc2cn1.CCC[C@@H](CO)Nc1nc(C)ncc1OCc1cc2ccccc2cn1.COc1cnc(N)nc1N[C@H](CCO)CC(C)C.S.S.S.S.S
• InChI: InChI=1S/C22H31N3O4.C20H25N5O2.C20H24N4O2.C16H28N4O3.C12H22N4O2.5H2S/c1-3-4-7-18(10-11-26)25-22-21(14-23-16(2)24-22)27-12-5-6-17-8-9-19-20(13-17)29-15-28-19;1-2-5-16(8-9-26)24-19-18(12-23-20(21)25-19)27-13-17-10-14-6-3-4-7-15(14)11-22-17;1-3-6-17(12-25)24-20-19(11-21-14(2)23-20)26-13-18-9-15-7-4-5-8-16(15)10-22-18;1-5-6-7-12(8-9-23-15(21)11(2)3)19-14-13(22-4)10-18-16(17)20-14;1-8(2)6-9(4-5-17)15-11-10(18-3)7-14-12(13)16-11;;;;;/h8-9,13-14,18,26H,3-7,10-12,15H2,1-2H3,(H,23,24,25);3-4,6-7,10-12,16,26H,2,5,8-9,13H2,1H3,(H3,21,23,24,25);4-5,7-11,17,25H,3,6,12-13H2,1-2H3,(H,21,23,24);10-12H,5-9H2,1-4H3,(H3,17,18,19,20);7-9,17H,4-6H2,1-3H3,(H3,13,14,15,16);5*1H2/t18-;16-;17-;12-;9-;;;;;/m00001...../s1
• InChIKey: BVILTFOJHSXQHD-SPEYVWAGSA-N
• XLogP: 14.98
• TPSA: 464.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 46
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1870.57
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane?

The IUPAC name of (3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane (CID 157473760) is (3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane.

What is the SMILES notation for (3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane?

The canonical SMILES for (3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane is CCCC[C@@H](CCO)Nc1nc(C)ncc1OCCCc1ccc2c(c1)OCO2.CCCC[C@@H](CCOC(=O)C(C)C)Nc1nc(N)ncc1OC.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cc2ccccc2cn1.CCC[C@@H](CO)Nc1nc(C)ncc1OCc1cc2ccccc2cn1.COc1cnc(N)nc1N[C@H](CCO)CC(C)C.S.S.S.S.S.

What is the InChIKey of (3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane?

The InChIKey is BVILTFOJHSXQHD-SPEYVWAGSA-N. The full InChI is InChI=1S/C22H31N3O4.C20H25N5O2.C20H24N4O2.C16H28N4O3.C12H22N4O2.5H2S/c1-3-4-7-18(10-11-26)25-22-21(14-23-16(2)24-22)27-12-5-6-17-8-9-19-20(13-17)29-15-28-19;1-2-5-16(8-9-26)24-19-18(12-23-20(21)25-19)27-13-17-10-14-6-3-4-7-15(14)11-22-17;1-3-6-17(12-25)24-20-19(11-21-14(2)23-20)26-13-18-9-15-7-4-5-8-16(15)10-22-18;1-5-6-7-12(8-9-23-15(21)11(2)3)19-14-13(22-4)10-18-16(17)20-14;1-8(2)6-9(4-5-17)15-11-10(18-3)7-14-12(13)16-11;;;;;/h8-9,13-14,18,26H,3-7,10-12,15H2,1-2H3,(H,23,24,25);3-4,6-7,10-12,16,26H,2,5,8-9,13H2,1H3,(H3,21,23,24,25);4-5,7-11,17,25H,3,6,12-13H2,1-2H3,(H,21,23,24);10-12H,5-9H2,1-4H3,(H3,17,18,19,20);7-9,17H,4-6H2,1-3H3,(H3,13,14,15,16);5*1H2/t18-;16-;17-;12-;9-;;;;;/m00001...../s1.

What are the key properties of (3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane?

(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane has a molecular weight of 1870.57 g/mol, XLogP of 14.98, 46 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane is sourced from PubChem (CID 157473760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).