tert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

C118H118N24O14 — CID 158993911

IUPACtert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(-c3ncnc4c3N=C(c3ccc(N5CCOCC5)cc3)C4)cc2C#N)C1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(N4CCOCC4)cc2)C3)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(N4CCOCC4)cc2)C3)ccc1O[C@@H]1CCN(C(=O)CO)C1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(N4CCOCC4)cc2)C3)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C32H34N6O4.C30H30N6O4.C29H28N6O4.C27H26N6O2/c1-32(2,3)42-31(39)38-11-10-25(19-38)41-28-9-6-22(16-23(28)18-33)29-30-27(34-20-35-29)17-26(36-30)21-4-7-24(8-5-21)37-12-14-40-15-13-37;31-17-22-15-21(3-6-27(22)40-24-7-9-36(10-8-24)28(38)18-37)29-30-26(32-19-33-29)16-25(34-30)20-1-4-23(5-2-20)35-11-13-39-14-12-35;30-15-21-13-20(3-6-26(21)39-23-7-8-35(16-23)27(37)17-36)28-29-25(31-18-32-28)14-24(33-29)19-1-4-22(5-2-19)34-9-11-38-12-10-34;28-15-20-13-19(3-6-25(20)35-22-7-8-29-16-22)26-27-24(30-17-31-26)14-23(32-27)18-1-4-21(5-2-18)33-9-11-34-12-10-33/h4-9,16,20,25H,10-15,17,19H2,1-3H3;1-6,15,19,24,37H,7-14,16,18H2;1-6,13,18,23,36H,7-12,14,16-17H2;1-6,13,17,22,29H,7-12,14,16H2/t25-;;23-;22-/m1.11/s1
InChIKeyJQMRCADASCCZJM-HLKKVUDDSA-N
MW2096.40 g/mol
LogP13.58
Rot. Bonds22

About tert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

tert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 158993911) has the molecular formula C118H118N24O14 and a molecular weight of 2096.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
PubChem CID158993911
Molecular FormulaC118H118N24O14
Molecular Weight2096.40 g/mol
Exact Mass2094.93
IUPAC Nametert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(-c3ncnc4c3N=C(c3ccc(N5CCOCC5)cc3)C4)cc2C#N)C1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(N4CCOCC4)cc2)C3)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(N4CCOCC4)cc2)C3)ccc1O[C@@H]1CCN(C(=O)CO)C1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(N4CCOCC4)cc2)C3)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C32H34N6O4.C30H30N6O4.C29H28N6O4.C27H26N6O2/c1-32(2,3)42-31(39)38-11-10-25(19-38)41-28-9-6-22(16-23(28)18-33)29-30-27(34-20-35-29)17-26(36-30)21-4-7-24(8-5-21)37-12-14-40-15-13-37;31-17-22-15-21(3-6-27(22)40-24-7-9-36(10-8-24)28(38)18-37)29-30-26(32-19-33-29)16-25(34-30)20-1-4-23(5-2-20)35-11-13-39-14-12-35;30-15-21-13-20(3-6-26(21)39-23-7-8-35(16-23)27(37)17-36)28-29-25(31-18-32-28)14-24(33-29)19-1-4-22(5-2-19)34-9-11-38-12-10-34;28-15-20-13-19(3-6-25(20)35-22-7-8-29-16-22)26-27-24(30-17-31-26)14-23(32-27)18-1-4-21(5-2-18)33-9-11-34-12-10-33/h4-9,16,20,25H,10-15,17,19H2,1-3H3;1-6,15,19,24,37H,7-14,16,18H2;1-6,13,18,23,36H,7-12,14,16-17H2;1-6,13,17,22,29H,7-12,14,16H2/t25-;;23-;22-/m1.11/s1
InChIKeyJQMRCADASCCZJM-HLKKVUDDSA-N
XLogP13.58
TPSA457.17 Ų
H-Bond Donors3
H-Bond Acceptors35
Rotatable Bonds22
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002096.40
LogP ≤ 513.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1035

Analyze tert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of tert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 158993911) is tert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for tert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for tert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(-c3ncnc4c3N=C(c3ccc(N5CCOCC5)cc3)C4)cc2C#N)C1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(N4CCOCC4)cc2)C3)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(N4CCOCC4)cc2)C3)ccc1O[C@@H]1CCN(C(=O)CO)C1.N#Cc1cc(-c2ncnc3c2N=C(c2ccc(N4CCOCC4)cc2)C3)ccc1O[C@@H]1CCNC1.
What is the InChIKey of tert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is JQMRCADASCCZJM-HLKKVUDDSA-N. The full InChI is InChI=1S/C32H34N6O4.C30H30N6O4.C29H28N6O4.C27H26N6O2/c1-32(2,3)42-31(39)38-11-10-25(19-38)41-28-9-6-22(16-23(28)18-33)29-30-27(34-20-35-29)17-26(36-30)21-4-7-24(8-5-21)37-12-14-40-15-13-37;31-17-22-15-21(3-6-27(22)40-24-7-9-36(10-8-24)28(38)18-37)29-30-26(32-19-33-29)16-25(34-30)20-1-4-23(5-2-20)35-11-13-39-14-12-35;30-15-21-13-20(3-6-26(21)39-23-7-8-35(16-23)27(37)17-36)28-29-25(31-18-32-28)14-24(33-29)19-1-4-22(5-2-19)34-9-11-38-12-10-34;28-15-20-13-19(3-6-25(20)35-22-7-8-29-16-22)26-27-24(30-17-31-26)14-23(32-27)18-1-4-21(5-2-18)33-9-11-34-12-10-33/h4-9,16,20,25H,10-15,17,19H2,1-3H3;1-6,15,19,24,37H,7-14,16,18H2;1-6,13,18,23,36H,7-12,14,16-17H2;1-6,13,17,22,29H,7-12,14,16H2/t25-;;23-;22-/m1.11/s1.
What are the key properties of tert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
tert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 2096.40 g/mol, XLogP of 13.58, 22 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-cyano-4-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile;5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 158993911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).