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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C75H104N20O9S — CID 159969173

About 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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 159969173) has the molecular formula C75H104N20O9S and a molecular weight of 1461.85 g/mol. Its IUPAC name is 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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 159969173
• Molecular Formula: C75H104N20O9S
• Molecular Weight: 1461.85 g/mol
• Exact Mass: 1460.80
• IUPAC Name: 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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCCCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(CCS(C)(=O)=O)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(Cc4cccnc4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C28H41N7O3.C25H31N7O2.C22H32N6O4S/c1-19(18-38-4)31-27-29-16-25-23(14-24(35(25)32-27)20-8-10-22(36)11-9-20)21-15-30-34(17-21)28(2,3)26(37)33-12-6-5-7-13-33;1-17(16-34-2)29-25-27-13-24-22(10-23(32(24)30-25)19-5-7-21(33)8-6-19)20-12-28-31(15-20)14-18-4-3-9-26-11-18;1-15(14-32-2)25-22-23-12-21-19(17-11-24-27(13-17)8-9-33(3,30)31)10-20(28(21)26-22)16-4-6-18(29)7-5-16/h14-17,19-20,22,36H,5-13,18H2,1-4H3,(H,31,32);3-4,9-13,15,17,19,21,33H,5-8,14,16H2,1-2H3,(H,29,30);10-13,15-16,18,29H,4-9,14H2,1-3H3,(H,25,26)/t19-,20?,22?;17-,19?,21?;15-,16?,18?/m000/s1
• InChIKey: OEHYBDLYNGGJBD-RMWVSWHPSA-N
• XLogP: 9.41
• TPSA: 335.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1461.85
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 159969173) is 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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCCCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(CCS(C)(=O)=O)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(Cc4cccnc4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is OEHYBDLYNGGJBD-RMWVSWHPSA-N. The full InChI is InChI=1S/C28H41N7O3.C25H31N7O2.C22H32N6O4S/c1-19(18-38-4)31-27-29-16-25-23(14-24(35(25)32-27)20-8-10-22(36)11-9-20)21-15-30-34(17-21)28(2,3)26(37)33-12-6-5-7-13-33;1-17(16-34-2)29-25-27-13-24-22(10-23(32(24)30-25)19-5-7-21(33)8-6-19)20-12-28-31(15-20)14-18-4-3-9-26-11-18;1-15(14-32-2)25-22-23-12-21-19(17-11-24-27(13-17)8-9-33(3,30)31)10-20(28(21)26-22)16-4-6-18(29)7-5-16/h14-17,19-20,22,36H,5-13,18H2,1-4H3,(H,31,32);3-4,9-13,15,17,19,21,33H,5-8,14,16H2,1-2H3,(H,29,30);10-13,15-16,18,29H,4-9,14H2,1-3H3,(H,25,26)/t19-,20?,22?;17-,19?,21?;15-,16?,18?/m000/s1.

What are the key properties of 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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1461.85 g/mol, XLogP of 9.41, 25 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methyl-1-piperidin-1-ylpropan-1-one;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 159969173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).