3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol

C80H111Cl5N18O16S — CID 161339701

IUPAC3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol
SMILESCOCCN.COCCNC(=O)c1cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)nc(O[C@H](C)COC)n1.COC[C@@H](C)O.COC[C@@H](C)Oc1nc(Cl)cc(Cl)n1.COC[C@@H](C)Oc1nc(Cl)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1.COc1ccnc2[nH]cc(C3CCCCC3)c12.CS(=O)(=O)c1nc(Cl)cc(Cl)n1
InChIInChI=1S/C25H34N6O5.C21H26ClN5O3.C14H18N2O.C8H10Cl2N2O2.C5H4Cl2N2O2S.C4H10O2.C3H9NO/c1-16(15-34-3)36-25-29-19(24(32)27-9-12-33-2)13-21(30-25)31-10-6-17(7-11-31)18-14-28-23-22(18)20(35-4)5-8-26-23;1-13(12-28-2)30-21-25-17(22)10-18(26-21)27-8-5-14(6-9-27)15-11-24-20-19(15)16(29-3)4-7-23-20;1-17-12-7-8-15-14-13(12)11(9-16-14)10-5-3-2-4-6-10;1-5(4-13-2)14-8-11-6(9)3-7(10)12-8;1-12(10,11)5-8-3(6)2-4(7)9-5;1-4(5)3-6-2;1-5-3-2-4/h5,8,13-14,16-17H,6-7,9-12,15H2,1-4H3,(H,26,28)(H,27,32);4,7,10-11,13-14H,5-6,8-9,12H2,1-3H3,(H,23,24);7-10H,2-6H2,1H3,(H,15,16);3,5H,4H2,1-2H3;2H,1H3;4-5H,3H2,1-2H3;2-4H2,1H3/t16-;13-;;5-;;4-;/m11.1.1./s1
InChIKeyVMMSYURUGLPLMU-LEDZZVTLSA-N
MW1790.21 g/mol
LogP12.96
Rot. Bonds29

About 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol

3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol (PubChem CID 161339701) has the molecular formula C80H111Cl5N18O16S and a molecular weight of 1790.21 g/mol. Its IUPAC name is 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol.

Molecular Properties

Compound Name3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol
PubChem CID161339701
Molecular FormulaC80H111Cl5N18O16S
Molecular Weight1790.21 g/mol
Exact Mass1786.66
IUPAC Name3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol
SMILESCOCCN.COCCNC(=O)c1cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)nc(O[C@H](C)COC)n1.COC[C@@H](C)O.COC[C@@H](C)Oc1nc(Cl)cc(Cl)n1.COC[C@@H](C)Oc1nc(Cl)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1.COc1ccnc2[nH]cc(C3CCCCC3)c12.CS(=O)(=O)c1nc(Cl)cc(Cl)n1
InChIInChI=1S/C25H34N6O5.C21H26ClN5O3.C14H18N2O.C8H10Cl2N2O2.C5H4Cl2N2O2S.C4H10O2.C3H9NO/c1-16(15-34-3)36-25-29-19(24(32)27-9-12-33-2)13-21(30-25)31-10-6-17(7-11-31)18-14-28-23-22(18)20(35-4)5-8-26-23;1-13(12-28-2)30-21-25-17(22)10-18(26-21)27-8-5-14(6-9-27)15-11-24-20-19(15)16(29-3)4-7-23-20;1-17-12-7-8-15-14-13(12)11(9-16-14)10-5-3-2-4-6-10;1-5(4-13-2)14-8-11-6(9)3-7(10)12-8;1-12(10,11)5-8-3(6)2-4(7)9-5;1-4(5)3-6-2;1-5-3-2-4/h5,8,13-14,16-17H,6-7,9-12,15H2,1-4H3,(H,26,28)(H,27,32);4,7,10-11,13-14H,5-6,8-9,12H2,1-3H3,(H,23,24);7-10H,2-6H2,1H3,(H,15,16);3,5H,4H2,1-2H3;2H,1H3;4-5H,3H2,1-2H3;2-4H2,1H3/t16-;13-;;5-;;4-;/m11.1.1./s1
InChIKeyVMMSYURUGLPLMU-LEDZZVTLSA-N
XLogP12.96
TPSA415.89 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds29
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001790.21
LogP ≤ 512.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

US9593097, Example 472
CID 121409352
4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;(3,3-difluoropyrrolidin-1-yl)-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidin-4-yl]methanone;6-[4-(4-methoxy-7H-cyclopenta[b]pyridin-5-yl)piperidin-1-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-N,N-dimethylpyrimidine-4-carboxamide
CID 161353366
6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine-4-carboxamide;(2R)-2-aminopropan-1-ol;3-[[1-[6-chloro-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;4,6-dichloro-2-methylsulfonylpyrimidine;4,6-dichloro-2-[[(2S)-oxolan-2-yl]methoxy]pyrimidine;5-(1-methylimidazol-4-yl)-3-(piperidin-4-ylmethoxy)pyridin-2-amine;[(2S)-oxolan-2-yl]methanol
CID 157077571
6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine-4-carboxamide;(2R)-2-aminopropan-1-ol;3-[[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]methoxy]-5-(1-methylimidazol-4-yl)pyridin-2-amine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;(2R)-1-methoxypropan-2-ol;5-(1-methylimidazol-4-yl)-3-(piperidin-4-ylmethoxy)pyridin-2-amine
CID 160654813

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol?
The IUPAC name of 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol (CID 161339701) is 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol.
What is the SMILES notation for 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol?
The canonical SMILES for 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol is COCCN.COCCNC(=O)c1cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)nc(O[C@H](C)COC)n1.COC[C@@H](C)O.COC[C@@H](C)Oc1nc(Cl)cc(Cl)n1.COC[C@@H](C)Oc1nc(Cl)cc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1.COc1ccnc2[nH]cc(C3CCCCC3)c12.CS(=O)(=O)c1nc(Cl)cc(Cl)n1.
What is the InChIKey of 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol?
The InChIKey is VMMSYURUGLPLMU-LEDZZVTLSA-N. The full InChI is InChI=1S/C25H34N6O5.C21H26ClN5O3.C14H18N2O.C8H10Cl2N2O2.C5H4Cl2N2O2S.C4H10O2.C3H9NO/c1-16(15-34-3)36-25-29-19(24(32)27-9-12-33-2)13-21(30-25)31-10-6-17(7-11-31)18-14-28-23-22(18)20(35-4)5-8-26-23;1-13(12-28-2)30-21-25-17(22)10-18(26-21)27-8-5-14(6-9-27)15-11-24-20-19(15)16(29-3)4-7-23-20;1-17-12-7-8-15-14-13(12)11(9-16-14)10-5-3-2-4-6-10;1-5(4-13-2)14-8-11-6(9)3-7(10)12-8;1-12(10,11)5-8-3(6)2-4(7)9-5;1-4(5)3-6-2;1-5-3-2-4/h5,8,13-14,16-17H,6-7,9-12,15H2,1-4H3,(H,26,28)(H,27,32);4,7,10-11,13-14H,5-6,8-9,12H2,1-3H3,(H,23,24);7-10H,2-6H2,1H3,(H,15,16);3,5H,4H2,1-2H3;2H,1H3;4-5H,3H2,1-2H3;2-4H2,1H3/t16-;13-;;5-;;4-;/m11.1.1./s1.
What are the key properties of 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol?
3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol has a molecular weight of 1790.21 g/mol, XLogP of 12.96, 29 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-4-methoxy-1H-pyrrolo[2,3-b]pyridine;3-cyclohexyl-4-methoxy-1H-pyrrolo[2,3-b]pyridine;4,6-dichloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;2-methoxyethanamine;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;(2R)-1-methoxypropan-2-ol is sourced from PubChem (CID 161339701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).