(2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol

C94H111N29O10 — CID 159827077

IUPAC(2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ccccc4)nc3)nc(NC[C@@H]3C[C@@H](O)CN3)nc12.CCc1cnn2c(NCc3ccc(-c4ccccc4)nc3)nc(N[C@@H](CO)[C@@H](O)CO)nc12.CCc1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H](CO)[C@@H](O)CO)nc12.CCc1cnn2c(NCc3ccc(-c4cccnc4)cc3)nc(N[C@@H](CO)[C@@H](O)CO)nc12
InChIInChI=1S/C25H30N8O.3C23H27N7O3/c1-16(2)21-15-30-33-23(21)31-24(28-13-19-10-20(34)14-26-19)32-25(33)29-12-17-8-9-22(27-11-17)18-6-4-3-5-7-18;1-2-16-12-26-30-21(16)28-22(27-19(13-31)20(33)14-32)29-23(30)25-10-15-5-7-17(8-6-15)18-4-3-9-24-11-18;1-2-16-12-26-30-21(16)28-22(27-19(13-31)20(33)14-32)29-23(30)25-11-15-6-8-17(9-7-15)18-5-3-4-10-24-18;1-2-16-12-26-30-21(16)28-22(27-19(13-31)20(33)14-32)29-23(30)25-11-15-8-9-18(24-10-15)17-6-4-3-5-7-17/h3-9,11,15-16,19-20,26,34H,10,12-14H2,1-2H3,(H2,28,29,31,32);3-9,11-12,19-20,31-33H,2,10,13-14H2,1H3,(H2,25,27,28,29);2*3-10,12,19-20,31-33H,2,11,13-14H2,1H3,(H2,25,27,28,29)/t19-,20+;3*19-,20-/m0000/s1
InChIKeyNMYZYVQNYUQQEP-ADLBYCTMSA-N
MW1807.11 g/mol
LogP7.52
Rot. Bonds38

About (2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol

(2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol (PubChem CID 159827077) has the molecular formula C94H111N29O10 and a molecular weight of 1807.11 g/mol. Its IUPAC name is (2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol
PubChem CID159827077
Molecular FormulaC94H111N29O10
Molecular Weight1807.11 g/mol
Exact Mass1805.91
IUPAC Name(2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ccccc4)nc3)nc(NC[C@@H]3C[C@@H](O)CN3)nc12.CCc1cnn2c(NCc3ccc(-c4ccccc4)nc3)nc(N[C@@H](CO)[C@@H](O)CO)nc12.CCc1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H](CO)[C@@H](O)CO)nc12.CCc1cnn2c(NCc3ccc(-c4cccnc4)cc3)nc(N[C@@H](CO)[C@@H](O)CO)nc12
InChIInChI=1S/C25H30N8O.3C23H27N7O3/c1-16(2)21-15-30-33-23(21)31-24(28-13-19-10-20(34)14-26-19)32-25(33)29-12-17-8-9-22(27-11-17)18-6-4-3-5-7-18;1-2-16-12-26-30-21(16)28-22(27-19(13-31)20(33)14-32)29-23(30)25-10-15-5-7-17(8-6-15)18-4-3-9-24-11-18;1-2-16-12-26-30-21(16)28-22(27-19(13-31)20(33)14-32)29-23(30)25-11-15-6-8-17(9-7-15)18-5-3-4-10-24-18;1-2-16-12-26-30-21(16)28-22(27-19(13-31)20(33)14-32)29-23(30)25-11-15-8-9-18(24-10-15)17-6-4-3-5-7-17/h3-9,11,15-16,19-20,26,34H,10,12-14H2,1-2H3,(H2,28,29,31,32);3-9,11-12,19-20,31-33H,2,10,13-14H2,1H3,(H2,25,27,28,29);2*3-10,12,19-20,31-33H,2,11,13-14H2,1H3,(H2,25,27,28,29)/t19-,20+;3*19-,20-/m0000/s1
InChIKeyNMYZYVQNYUQQEP-ADLBYCTMSA-N
XLogP7.52
TPSA534.45 Ų
H-Bond Donors19
H-Bond Acceptors39
Rotatable Bonds38
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001807.11
LogP ≤ 57.52
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1039

Analyze (2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol?
The IUPAC name of (2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol (CID 159827077) is (2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol is CC(C)c1cnn2c(NCc3ccc(-c4ccccc4)nc3)nc(NC[C@@H]3C[C@@H](O)CN3)nc12.CCc1cnn2c(NCc3ccc(-c4ccccc4)nc3)nc(N[C@@H](CO)[C@@H](O)CO)nc12.CCc1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H](CO)[C@@H](O)CO)nc12.CCc1cnn2c(NCc3ccc(-c4cccnc4)cc3)nc(N[C@@H](CO)[C@@H](O)CO)nc12.
What is the InChIKey of (2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol?
The InChIKey is NMYZYVQNYUQQEP-ADLBYCTMSA-N. The full InChI is InChI=1S/C25H30N8O.3C23H27N7O3/c1-16(2)21-15-30-33-23(21)31-24(28-13-19-10-20(34)14-26-19)32-25(33)29-12-17-8-9-22(27-11-17)18-6-4-3-5-7-18;1-2-16-12-26-30-21(16)28-22(27-19(13-31)20(33)14-32)29-23(30)25-10-15-5-7-17(8-6-15)18-4-3-9-24-11-18;1-2-16-12-26-30-21(16)28-22(27-19(13-31)20(33)14-32)29-23(30)25-11-15-6-8-17(9-7-15)18-5-3-4-10-24-18;1-2-16-12-26-30-21(16)28-22(27-19(13-31)20(33)14-32)29-23(30)25-11-15-8-9-18(24-10-15)17-6-4-3-5-7-17/h3-9,11,15-16,19-20,26,34H,10,12-14H2,1-2H3,(H2,28,29,31,32);3-9,11-12,19-20,31-33H,2,10,13-14H2,1H3,(H2,25,27,28,29);2*3-10,12,19-20,31-33H,2,11,13-14H2,1H3,(H2,25,27,28,29)/t19-,20+;3*19-,20-/m0000/s1.
What are the key properties of (2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol?
(2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol has a molecular weight of 1807.11 g/mol, XLogP of 7.52, 38 rotatable bonds, 19 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[8-ethyl-4-[(6-phenyl-3-pyridinyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(2R,3S)-3-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,2,4-triol;(3R,5S)-5-[[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 159827077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).