4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C29H41FN6O4 — CID 158604520

About 4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 158604520) has the molecular formula C29H41FN6O4 and a molecular weight of 556.68 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 158604520
• Molecular Formula: C29H41FN6O4
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.32
• IUPAC Name: 4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: CC(F)OC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCO[C@@H](C(C)(C)O)C4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C29H41FN6O4/c1-18(17-40-19(2)30)33-28-32-15-25-23(14-24(36(25)34-28)20-5-7-22(37)8-6-20)21-9-10-31-27(13-21)35-11-12-39-26(16-35)29(3,4)38/h9-10,13-15,18-20,22,26,37-38H,5-8,11-12,16-17H2,1-4H3,(H,33,34)/t18-,19?,20?,22?,26+/m0/s1
• InChIKey: KLLMGPJSOWRBAE-JONIEOEDSA-N
• XLogP: 3.92
• TPSA: 117.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 158604520) is 4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CC(F)OC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCO[C@@H](C(C)(C)O)C4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is KLLMGPJSOWRBAE-JONIEOEDSA-N. The full InChI is InChI=1S/C29H41FN6O4/c1-18(17-40-19(2)30)33-28-32-15-25-23(14-24(36(25)34-28)20-5-7-22(37)8-6-20)21-9-10-31-27(13-21)35-11-12-39-26(16-35)29(3,4)38/h9-10,13-15,18-20,22,26,37-38H,5-8,11-12,16-17H2,1-4H3,(H,33,34)/t18-,19?,20?,22?,26+/m0/s1.

What are the key properties of 4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 556.68 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-1-(1-fluoroethoxy)propan-2-yl]amino]-5-[2-[(2R)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 158604520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).