tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

C94H124N20O12S — CID 161286579

About tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 161286579) has the molecular formula C94H124N20O12S and a molecular weight of 1758.22 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
• PubChem CID: 161286579
• Molecular Formula: C94H124N20O12S
• Molecular Weight: 1758.22 g/mol
• Exact Mass: 1756.94
• IUPAC Name: tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
• SMILES: C1COCCN1.CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(N3CCOCC3)nc12.CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(S(C)=O)nc12.CC(C)c1cnn2c(N[C@@H]3CCC4=C(C3)c3ccccc3C4)nc(N3CCOCC3)nc12
• InChI: InChI=1S/C34H45N7O5.C31H40N6O5S.C25H30N6O.C4H9NO/c1-21(2)25-20-35-41-28(25)36-29(38-15-17-44-18-16-38)37-30(41)39(31(42)45-33(3,4)5)22-13-14-27-24(19-22)23-11-9-10-12-26(23)40(27)32(43)46-34(6,7)8;1-18(2)22-17-32-37-25(22)33-26(43(9)40)34-27(37)35(28(38)41-30(3,4)5)19-14-15-24-21(16-19)20-12-10-11-13-23(20)36(24)29(39)42-31(6,7)8;1-16(2)22-15-26-31-23(22)28-24(30-9-11-32-12-10-30)29-25(31)27-19-8-7-18-13-17-5-3-4-6-20(17)21(18)14-19;1-3-6-4-2-5-1/h9-12,20-22H,13-19H2,1-8H3;10-13,17-19H,14-16H2,1-9H3;3-6,15-16,19H,7-14H2,1-2H3,(H,27,28,29);5H,1-4H2/t22-;19-,43?;19-;/m111./s1
• InChIKey: VFUKPSASAMEKEF-UMUXFAFJSA-N
• XLogP: 15.81
• TPSA: 326.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.22
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?

The IUPAC name of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 161286579) is tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.

What is the SMILES notation for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?

The canonical SMILES for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is C1COCCN1.CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(N3CCOCC3)nc12.CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)[C@@H]3CCc4c(c5ccccc5n4C(=O)OC(C)(C)C)C3)nc(S(C)=O)nc12.CC(C)c1cnn2c(N[C@@H]3CCC4=C(C3)c3ccccc3C4)nc(N3CCOCC3)nc12.

What is the InChIKey of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?

The InChIKey is VFUKPSASAMEKEF-UMUXFAFJSA-N. The full InChI is InChI=1S/C34H45N7O5.C31H40N6O5S.C25H30N6O.C4H9NO/c1-21(2)25-20-35-41-28(25)36-29(38-15-17-44-18-16-38)37-30(41)39(31(42)45-33(3,4)5)22-13-14-27-24(19-22)23-11-9-10-12-26(23)40(27)32(43)46-34(6,7)8;1-18(2)22-17-32-37-25(22)33-26(43(9)40)34-27(37)35(28(38)41-30(3,4)5)19-14-15-24-21(16-19)20-12-10-11-13-23(20)36(24)29(39)42-31(6,7)8;1-16(2)22-15-26-31-23(22)28-24(30-9-11-32-12-10-30)29-25(31)27-19-8-7-18-13-17-5-3-4-6-20(17)21(18)14-19;1-3-6-4-2-5-1/h9-12,20-22H,13-19H2,1-8H3;10-13,17-19H,14-16H2,1-9H3;3-6,15-16,19H,7-14H2,1-2H3,(H,27,28,29);5H,1-4H2/t22-;19-,43?;19-;/m111./s1.

What are the key properties of tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?

tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 1758.22 g/mol, XLogP of 15.81, 12 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfinyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyl-(2-morpholin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]-1,2,3,4-tetrahydrocarbazole-9-carboxylate;morpholine;2-morpholin-4-yl-8-propan-2-yl-N-[(3R)-2,3,4,9-tetrahydro-1H-fluoren-3-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 161286579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).