4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C26H36N6O3 — CID 155178555

IUPAC4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccnc(O[C@H]4CCCNC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C26H36N6O3/c1-17(16-34-2)30-26-29-15-24-22(13-23(32(24)31-26)18-5-7-20(33)8-6-18)19-9-11-28-25(12-19)35-21-4-3-10-27-14-21/h9,11-13,15,17-18,20-21,27,33H,3-8,10,14,16H2,1-2H3,(H,30,31)/t17-,18?,20?,21-/m0/s1
InChIKeyZUOUOLHSXAAKJM-CZOVOBHWSA-N
MW480.61 g/mol
LogP3.39
Rot. Bonds8

About 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178555) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178555
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccnc(O[C@H]4CCCNC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C26H36N6O3/c1-17(16-34-2)30-26-29-15-24-22(13-23(32(24)31-26)18-5-7-20(33)8-6-18)19-9-11-28-25(12-19)35-21-4-3-10-27-14-21/h9,11-13,15,17-18,20-21,27,33H,3-8,10,14,16H2,1-2H3,(H,30,31)/t17-,18?,20?,21-/m0/s1
InChIKeyZUOUOLHSXAAKJM-CZOVOBHWSA-N
XLogP3.39
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178555) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-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-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3ccnc(O[C@H]4CCCNC4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is ZUOUOLHSXAAKJM-CZOVOBHWSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-17(16-34-2)30-26-29-15-24-22(13-23(32(24)31-26)18-5-7-20(33)8-6-18)19-9-11-28-25(12-19)35-21-4-3-10-27-14-21/h9,11-13,15,17-18,20-21,27,33H,3-8,10,14,16H2,1-2H3,(H,30,31)/t17-,18?,20?,21-/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 480.61 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-piperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).