tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one

C86H127N21O12 — CID 158728346

About tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one

tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one (PubChem CID 158728346) has the molecular formula C86H127N21O12 and a molecular weight of 1647.10 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one
• PubChem CID: 158728346
• Molecular Formula: C86H127N21O12
• Molecular Weight: 1647.10 g/mol
• Exact Mass: 1646.00
• IUPAC Name: tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one
• SMILES: COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOC(C)(C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4C[C@@H](C)O[C@H](C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn([C@H]4CCN(C(=O)OC(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/2C29H43N7O4.C28H41N7O4/c1-18(17-39-6)32-28-30-13-26-24(11-25(36(26)33-28)21-7-9-23(37)10-8-21)22-12-31-35(16-22)29(4,5)27(38)34-14-19(2)40-20(3)15-34;1-19(17-39-6)32-27-30-15-25-23(13-24(36(25)33-27)20-7-9-22(37)10-8-20)21-14-31-35(16-21)29(4,5)26(38)34-11-12-40-28(2,3)18-34;1-18(17-38-5)31-26-29-14-25-23(12-24(35(25)32-26)19-6-8-22(36)9-7-19)20-13-30-34(15-20)21-10-11-33(16-21)27(37)39-28(2,3)4/h11-13,16,18-21,23,37H,7-10,14-15,17H2,1-6H3,(H,32,33);13-16,19-20,22,37H,7-12,17-18H2,1-6H3,(H,32,33);12-15,18-19,21-22,36H,6-11,16-17H2,1-5H3,(H,31,32)/t18-,19+,20+,21?,23?;19-,20?,22?;18-,19?,21-,22?/m000/s1
• InChIKey: IKUDXVIXDQDIRG-HLBQUCFZSA-N
• XLogP: 11.10
• TPSA: 357.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1647.10
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one?

The IUPAC name of tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one (CID 158728346) is tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one?

The canonical SMILES for tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one is COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOC(C)(C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4C[C@@H](C)O[C@H](C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn([C@H]4CCN(C(=O)OC(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one?

The InChIKey is IKUDXVIXDQDIRG-HLBQUCFZSA-N. The full InChI is InChI=1S/2C29H43N7O4.C28H41N7O4/c1-18(17-39-6)32-28-30-13-26-24(11-25(36(26)33-28)21-7-9-23(37)10-8-21)22-12-31-35(16-22)29(4,5)27(38)34-14-19(2)40-20(3)15-34;1-19(17-39-6)32-27-30-15-25-23(13-24(36(25)33-27)20-7-9-22(37)10-8-20)21-14-31-35(16-21)29(4,5)26(38)34-11-12-40-28(2,3)18-34;1-18(17-38-5)31-26-29-14-25-23(12-24(35(25)32-26)19-6-8-22(36)9-7-19)20-13-30-34(15-20)21-10-11-33(16-21)27(37)39-28(2,3)4/h11-13,16,18-21,23,37H,7-10,14-15,17H2,1-6H3,(H,32,33);13-16,19-20,22,37H,7-12,17-18H2,1-6H3,(H,32,33);12-15,18-19,21-22,36H,6-11,16-17H2,1-5H3,(H,31,32)/t18-,19+,20+,21?,23?;19-,20?,22?;18-,19?,21-,22?/m000/s1.

What are the key properties of tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one?

tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one has a molecular weight of 1647.10 g/mol, XLogP of 11.10, 23 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate;1-(2,2-dimethylmorpholin-4-yl)-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one;1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 158728346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).