1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one

C87H126FN19O12 — CID 159000021

About 1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one

1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 159000021) has the molecular formula C87H126FN19O12 and a molecular weight of 1649.08 g/mol. Its IUPAC name is 1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
• PubChem CID: 159000021
• Molecular Formula: C87H126FN19O12
• Molecular Weight: 1649.08 g/mol
• Exact Mass: 1647.98
• IUPAC Name: 1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
• SMILES: CC(F)OCCCc1ncc2c(-c3ccnc(N4CCOC(C(C)(C)O)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOC(C(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CC[C@@H](O)C4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C31H47N7O4.C29H40FN5O4.C27H39N7O4/c1-20(19-41-7)34-29-32-16-26-24(14-25(38(26)35-29)21-8-10-23(39)11-9-21)22-15-33-37(17-22)31(5,6)28(40)36-12-13-42-27(18-36)30(2,3)4;1-19(30)38-13-4-5-27-32-17-25-23(16-24(35(25)33-27)20-6-8-22(36)9-7-20)21-10-11-31-28(15-21)34-12-14-39-26(18-34)29(2,3)37;1-17(16-38-4)30-26-28-13-24-22(11-23(34(24)31-26)18-5-7-20(35)8-6-18)19-12-29-33(14-19)27(2,3)25(37)32-10-9-21(36)15-32/h14-17,20-21,23,27,39H,8-13,18-19H2,1-7H3,(H,34,35);10-11,15-17,19-20,22,26,36-37H,4-9,12-14,18H2,1-3H3;11-14,17-18,20-21,35-36H,5-10,15-16H2,1-4H3,(H,30,31)/t20-,21?,23?,27?;;17-,18?,20?,21+/m0.0/s1
• InChIKey: JRFNXAFAXJKYKM-JKLIWNLFSA-N
• XLogP: 10.50
• TPSA: 354.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1649.08
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one (CID 159000021) is 1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one is CC(F)OCCCc1ncc2c(-c3ccnc(N4CCOC(C(C)(C)O)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOC(C(C)(C)C)C4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CC[C@@H](O)C4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?

The InChIKey is JRFNXAFAXJKYKM-JKLIWNLFSA-N. The full InChI is InChI=1S/C31H47N7O4.C29H40FN5O4.C27H39N7O4/c1-20(19-41-7)34-29-32-16-26-24(14-25(38(26)35-29)21-8-10-23(39)11-9-21)22-15-33-37(17-22)31(5,6)28(40)36-12-13-42-27(18-36)30(2,3)4;1-19(30)38-13-4-5-27-32-17-25-23(16-24(35(25)33-27)20-6-8-22(36)9-7-20)21-10-11-31-28(15-21)34-12-14-39-26(18-34)29(2,3)37;1-17(16-38-4)30-26-28-13-24-22(11-23(34(24)31-26)18-5-7-20(35)8-6-18)19-12-29-33(14-19)27(2,3)25(37)32-10-9-21(36)15-32/h14-17,20-21,23,27,39H,8-13,18-19H2,1-7H3,(H,34,35);10-11,15-17,19-20,22,26,36-37H,4-9,12-14,18H2,1-3H3;11-14,17-18,20-21,35-36H,5-10,15-16H2,1-4H3,(H,30,31)/t20-,21?,23?,27?;;17-,18?,20?,21+/m0.0/s1.

What are the key properties of 1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one?

1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 1649.08 g/mol, XLogP of 10.50, 25 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butylmorpholin-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;4-[2-[3-(1-fluoroethoxy)propyl]-5-[2-[2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]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]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 159000021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).