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

C118H135N35O10 — CID 158533990

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

(2R,3R)-2-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;2-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol;bis((3R,5S)-1-[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-5-(hydroxymethyl)pyrrolidin-3-ol);(3R,5S)-5-(hydroxymethyl)-1-[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-ol (PubChem CID 158533990) has the molecular formula C118H135N35O10 and a molecular weight of 2203.61 g/mol. Its IUPAC name is (2R,3R)-2-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;2-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol;bis((3R,5S)-1-[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-5-(hydroxymethyl)pyrrolidin-3-ol);(3R,5S)-5-(hydroxymethyl)-1-[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (2R,3R)-2-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;2-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol;bis((3R,5S)-1-[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-5-(hydroxymethyl)pyrrolidin-3-ol);(3R,5S)-5-(hydroxymethyl)-1-[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-ol
• PubChem CID: 158533990
• Molecular Formula: C118H135N35O10
• Molecular Weight: 2203.61 g/mol
• Exact Mass: 2202.11
• IUPAC Name: (2R,3R)-2-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;2-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol;bis((3R,5S)-1-[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-5-(hydroxymethyl)pyrrolidin-3-ol);(3R,5S)-5-(hydroxymethyl)-1-[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-ol
• SMILES: CC(C)c1cnn2c(NCc3ccc(-c4ccccc4)nc3)nc(N3C[C@H](O)C[C@H]3CO)nc12.CCc1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc12.CCc1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc12.CCc1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@H](CO)[C@@H](C)O)nc12.CCc1cnn2c(NCc3ccc(-c4cccnc4)cc3)nc(NC(CO)CO)nc12
• InChI: InChI=1S/C25H29N7O2.2C24H27N7O2.C23H27N7O2.C22H25N7O2/c1-16(2)21-13-28-32-23(21)29-25(31-14-20(34)10-19(31)15-33)30-24(32)27-12-17-8-9-22(26-11-17)18-6-4-3-5-7-18;2*1-2-17-13-27-31-22(17)28-24(30-14-20(33)11-19(30)15-32)29-23(31)26-12-16-6-8-18(9-7-16)21-5-3-4-10-25-21;1-3-17-13-26-30-21(17)28-22(27-20(14-31)15(2)32)29-23(30)25-12-16-7-9-18(10-8-16)19-6-4-5-11-24-19;1-2-16-12-25-29-20(16)27-21(26-19(13-30)14-31)28-22(29)24-10-15-5-7-17(8-6-15)18-4-3-9-23-11-18/h3-9,11,13,16,19-20,33-34H,10,12,14-15H2,1-2H3,(H,27,29,30);2*3-10,13,19-20,32-33H,2,11-12,14-15H2,1H3,(H,26,28,29);4-11,13,15,20,31-32H,3,12,14H2,1-2H3,(H2,25,27,28,29);3-9,11-12,19,30-31H,2,10,13-14H2,1H3,(H2,24,26,27,28)/t3*19-,20+;15-,20-;/m0001./s1
• InChIKey: HNSITLPNKUVRPS-SBYNPHEJSA-N
• XLogP: 12.08
• TPSA: 576.08 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 45
• Rotatable Bonds: 39
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2203.61
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;2-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol;bis((3R,5S)-1-[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-5-(hydroxymethyl)pyrrolidin-3-ol);(3R,5S)-5-(hydroxymethyl)-1-[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-ol?

The IUPAC name of (2R,3R)-2-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;2-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol;bis((3R,5S)-1-[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-5-(hydroxymethyl)pyrrolidin-3-ol);(3R,5S)-5-(hydroxymethyl)-1-[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-ol (CID 158533990) is (2R,3R)-2-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;2-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol;bis((3R,5S)-1-[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-5-(hydroxymethyl)pyrrolidin-3-ol);(3R,5S)-5-(hydroxymethyl)-1-[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-ol.

What is the SMILES notation for (2R,3R)-2-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;2-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol;bis((3R,5S)-1-[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-5-(hydroxymethyl)pyrrolidin-3-ol);(3R,5S)-5-(hydroxymethyl)-1-[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-ol?

The canonical SMILES for (2R,3R)-2-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;2-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol;bis((3R,5S)-1-[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-5-(hydroxymethyl)pyrrolidin-3-ol);(3R,5S)-5-(hydroxymethyl)-1-[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-ol is CC(C)c1cnn2c(NCc3ccc(-c4ccccc4)nc3)nc(N3C[C@H](O)C[C@H]3CO)nc12.CCc1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc12.CCc1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N3C[C@H](O)C[C@H]3CO)nc12.CCc1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@H](CO)[C@@H](C)O)nc12.CCc1cnn2c(NCc3ccc(-c4cccnc4)cc3)nc(NC(CO)CO)nc12.

What is the InChIKey of (2R,3R)-2-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;2-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol;bis((3R,5S)-1-[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-5-(hydroxymethyl)pyrrolidin-3-ol);(3R,5S)-5-(hydroxymethyl)-1-[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-ol?

The InChIKey is HNSITLPNKUVRPS-SBYNPHEJSA-N. The full InChI is InChI=1S/C25H29N7O2.2C24H27N7O2.C23H27N7O2.C22H25N7O2/c1-16(2)21-13-28-32-23(21)29-25(31-14-20(34)10-19(31)15-33)30-24(32)27-12-17-8-9-22(26-11-17)18-6-4-3-5-7-18;2*1-2-17-13-27-31-22(17)28-24(30-14-20(33)11-19(30)15-32)29-23(31)26-12-16-6-8-18(9-7-16)21-5-3-4-10-25-21;1-3-17-13-26-30-21(17)28-22(27-20(14-31)15(2)32)29-23(30)25-12-16-7-9-18(10-8-16)19-6-4-5-11-24-19;1-2-16-12-25-29-20(16)27-21(26-19(13-30)14-31)28-22(29)24-10-15-5-7-17(8-6-15)18-4-3-9-23-11-18/h3-9,11,13,16,19-20,33-34H,10,12,14-15H2,1-2H3,(H,27,29,30);2*3-10,13,19-20,32-33H,2,11-12,14-15H2,1H3,(H,26,28,29);4-11,13,15,20,31-32H,3,12,14H2,1-2H3,(H2,25,27,28,29);3-9,11-12,19,30-31H,2,10,13-14H2,1H3,(H2,24,26,27,28)/t3*19-,20+;15-,20-;/m0001./s1.

What are the key properties of (2R,3R)-2-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;2-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol;bis((3R,5S)-1-[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-5-(hydroxymethyl)pyrrolidin-3-ol);(3R,5S)-5-(hydroxymethyl)-1-[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-ol?

(2R,3R)-2-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;2-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol;bis((3R,5S)-1-[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-5-(hydroxymethyl)pyrrolidin-3-ol);(3R,5S)-5-(hydroxymethyl)-1-[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-ol has a molecular weight of 2203.61 g/mol, XLogP of 12.08, 39 rotatable bonds, 17 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol;2-[[8-ethyl-4-[(4-pyridin-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol;bis((3R,5S)-1-[8-ethyl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-5-(hydroxymethyl)pyrrolidin-3-ol);(3R,5S)-5-(hydroxymethyl)-1-[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 158533990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).