[(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene

C107H110Cl3IN10O13S5 — CID 161219065

About [(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene

[(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene (PubChem CID 161219065) has the molecular formula C107H110Cl3IN10O13S5 and a molecular weight of 2137.71 g/mol. Its IUPAC name is [(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene.

Molecular Properties

• Compound Name: [(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene
• PubChem CID: 161219065
• Molecular Formula: C107H110Cl3IN10O13S5
• Molecular Weight: 2137.71 g/mol
• Exact Mass: 2134.50
• IUPAC Name: [(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene
• SMILES: C[C@H]1C[C@H](N)C[C@@H]1CO.Cc1sc(C(=O)c2cncnc2Cl)cc1[C@@H]1OCCc2ccccc21.Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)cc1[C@@H]1OCCc2ccccc21.Cc1sc(C(O)c2cncnc2Cl)cc1[C@@H]1OCCc2ccccc21.Cc1sc(C2OCCO2)cc1[C@@H]1OCCc2ccccc21.Cc1sc(C=O)cc1[C@@H]1OCCc2ccccc21.Clc1ncncc1I
• InChI: InChI=1S/C26H29N3O3S.C19H17ClN2O2S.C19H15ClN2O2S.C17H18O3S.C15H14O2S.C7H15NO.C4H2ClIN2/c1-15-9-19(10-18(15)13-30)29-26-22(12-27-14-28-26)24(31)23-11-21(16(2)33-23)25-20-6-4-3-5-17(20)7-8-32-25;2*1-11-14(18-13-5-3-2-4-12(13)6-7-24-18)8-16(25-11)17(23)15-9-21-10-22-19(15)20;1-11-14(10-15(21-11)17-19-8-9-20-17)16-13-5-3-2-4-12(13)6-7-18-16;1-10-14(8-12(9-16)18-10)15-13-5-3-2-4-11(13)6-7-17-15;1-5-2-7(8)3-6(5)4-9;5-4-3(6)1-7-2-8-4/h3-6,11-12,14-15,18-19,25,30H,7-10,13H2,1-2H3,(H,27,28,29);2-5,8-10,17-18,23H,6-7H2,1H3;2-5,8-10,18H,6-7H2,1H3;2-5,10,16-17H,6-9H2,1H3;2-5,8-9,15H,6-7H2,1H3;5-7,9H,2-4,8H2,1H3;1-2H/t15-,18+,19-,25+;17?,18-;18-;16-;15-;5-,6+,7-;/m011110./s1
• InChIKey: UXGKNSHHXGELAI-AUHNEQHMSA-N
• XLogP: 22.58
• TPSA: 317.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2137.71
LogP ≤ 5	22.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene?

The IUPAC name of [(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene (CID 161219065) is [(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene.

What is the SMILES notation for [(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene?

The canonical SMILES for [(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene is C[C@H]1C[C@H](N)C[C@@H]1CO.Cc1sc(C(=O)c2cncnc2Cl)cc1[C@@H]1OCCc2ccccc21.Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)cc1[C@@H]1OCCc2ccccc21.Cc1sc(C(O)c2cncnc2Cl)cc1[C@@H]1OCCc2ccccc21.Cc1sc(C2OCCO2)cc1[C@@H]1OCCc2ccccc21.Cc1sc(C=O)cc1[C@@H]1OCCc2ccccc21.Clc1ncncc1I.

What is the InChIKey of [(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene?

The InChIKey is UXGKNSHHXGELAI-AUHNEQHMSA-N. The full InChI is InChI=1S/C26H29N3O3S.C19H17ClN2O2S.C19H15ClN2O2S.C17H18O3S.C15H14O2S.C7H15NO.C4H2ClIN2/c1-15-9-19(10-18(15)13-30)29-26-22(12-27-14-28-26)24(31)23-11-21(16(2)33-23)25-20-6-4-3-5-17(20)7-8-32-25;2*1-11-14(18-13-5-3-2-4-12(13)6-7-24-18)8-16(25-11)17(23)15-9-21-10-22-19(15)20;1-11-14(10-15(21-11)17-19-8-9-20-17)16-13-5-3-2-4-12(13)6-7-18-16;1-10-14(8-12(9-16)18-10)15-13-5-3-2-4-11(13)6-7-17-15;1-5-2-7(8)3-6(5)4-9;5-4-3(6)1-7-2-8-4/h3-6,11-12,14-15,18-19,25,30H,7-10,13H2,1-2H3,(H,27,28,29);2-5,8-10,17-18,23H,6-7H2,1H3;2-5,8-10,18H,6-7H2,1H3;2-5,10,16-17H,6-9H2,1H3;2-5,8-9,15H,6-7H2,1H3;5-7,9H,2-4,8H2,1H3;1-2H/t15-,18+,19-,25+;17?,18-;18-;16-;15-;5-,6+,7-;/m011110./s1.

What are the key properties of [(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene?

[(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene has a molecular weight of 2137.71 g/mol, XLogP of 22.58, 17 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S)-4-amino-2-methylcyclopentyl]methanol;4-chloro-5-iodopyrimidine;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanol;(4-chloropyrimidin-5-yl)-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]methanone;4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbaldehyde;[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;(1R)-1-[5-(1,3-dioxolan-2-yl)-2-methylthiophen-3-yl]-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 161219065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).