cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol

C106H115Cl2F2N19O15S — CID 159720695

About cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol

cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol (PubChem CID 159720695) has the molecular formula C106H115Cl2F2N19O15S and a molecular weight of 2036.17 g/mol. Its IUPAC name is cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
• PubChem CID: 159720695
• Molecular Formula: C106H115Cl2F2N19O15S
• Molecular Weight: 2036.17 g/mol
• Exact Mass: 2033.79
• IUPAC Name: cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol
• SMILES: Cc1cc(OC2CC(n3ccc4c(C)ccnc43)[C@H](O)[C@@H]2O)c2c(c1F)CCNC2.Cc1ccnc2c1ccn2C1CC(Oc2cc(-c3cscn3)cc3c2CNCC3)C(O)C1O.Cc1ncnc2c1ccn2C1CC(C(O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(Oc2ccc(Cl)cc2CN)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(Oc2ncnc3c2CCCC3)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C25H26N4O3S.C23H26FN3O3.C20H23N5O3.C19H19ClFN3O3.C19H21ClN4O3/c1-14-2-6-27-25-17(14)4-7-29(25)20-10-22(24(31)23(20)30)32-21-9-16(19-12-33-13-28-19)8-15-3-5-26-11-18(15)21;1-12-3-7-26-23-14(12)5-8-27(23)17-10-19(22(29)21(17)28)30-18-9-13(2)20(24)15-4-6-25-11-16(15)18;1-11-12-6-7-25(19(12)23-9-21-11)15-8-16(18(27)17(15)26)28-20-13-4-2-3-5-14(13)22-10-24-20;1-9-11-4-5-24(19(11)23-8-22-9)15-7-12(17(26)18(15)27)16(25)10-2-3-13(20)14(21)6-10;1-10-13-4-5-24(19(13)23-9-22-10)14-7-16(18(26)17(14)25)27-15-3-2-12(20)6-11(15)8-21/h2,4,6-9,12-13,20,22-24,26,30-31H,3,5,10-11H2,1H3;3,5,7-9,17,19,21-22,25,28-29H,4,6,10-11H2,1-2H3;6-7,9-10,15-18,26-27H,2-5,8H2,1H3;2-6,8,12,15-18,25-27H,7H2,1H3;2-6,9,14,16-18,25-26H,7-8,21H2,1H3/t;17?,19?,21-,22+;15?,16?,17-,18+;12?,15?,16?,17-,18+;14?,16?,17-,18+/m.0010/s1
• InChIKey: MZZNCTFIPHKGAV-XMHJWHMNSA-N
• XLogP: 11.82
• TPSA: 475.97 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 35
• Rotatable Bonds: 17
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2036.17
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?

The IUPAC name of cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol (CID 159720695) is cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol.

What is the SMILES notation for cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?

The canonical SMILES for cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol is Cc1cc(OC2CC(n3ccc4c(C)ccnc43)[C@H](O)[C@@H]2O)c2c(c1F)CCNC2.Cc1ccnc2c1ccn2C1CC(Oc2cc(-c3cscn3)cc3c2CNCC3)C(O)C1O.Cc1ncnc2c1ccn2C1CC(C(O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(Oc2ccc(Cl)cc2CN)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2C1CC(Oc2ncnc3c2CCCC3)[C@@H](O)[C@H]1O.

What is the InChIKey of cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?

The InChIKey is MZZNCTFIPHKGAV-XMHJWHMNSA-N. The full InChI is InChI=1S/C25H26N4O3S.C23H26FN3O3.C20H23N5O3.C19H19ClFN3O3.C19H21ClN4O3/c1-14-2-6-27-25-17(14)4-7-29(25)20-10-22(24(31)23(20)30)32-21-9-16(19-12-33-13-28-19)8-15-3-5-26-11-18(15)21;1-12-3-7-26-23-14(12)5-8-27(23)17-10-19(22(29)21(17)28)30-18-9-13(2)20(24)15-4-6-25-11-16(15)18;1-11-12-6-7-25(19(12)23-9-21-11)15-8-16(18(27)17(15)26)28-20-13-4-2-3-5-14(13)22-10-24-20;1-9-11-4-5-24(19(11)23-8-22-9)15-7-12(17(26)18(15)27)16(25)10-2-3-13(20)14(21)6-10;1-10-13-4-5-24(19(13)23-9-22-10)14-7-16(18(26)17(14)25)27-15-3-2-12(20)6-11(15)8-21/h2,4,6-9,12-13,20,22-24,26,30-31H,3,5,10-11H2,1H3;3,5,7-9,17,19,21-22,25,28-29H,4,6,10-11H2,1-2H3;6-7,9-10,15-18,26-27H,2-5,8H2,1H3;2-6,8,12,15-18,25-27H,7H2,1H3;2-6,9,14,16-18,25-26H,7-8,21H2,1H3/t;17?,19?,21-,22+;15?,16?,17-,18+;12?,15?,16?,17-,18+;14?,16?,17-,18+/m.0010/s1.

What are the key properties of cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol?

cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol has a molecular weight of 2036.17 g/mol, XLogP of 11.82, 17 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-3-[2-(aminomethyl)-4-chlorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[(5-fluoro-6-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(5,6,7,8-tetrahydroquinazolin-4-yloxy)cyclopentane-1,2-diol;3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,3-thiazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol is sourced from PubChem (CID 159720695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).