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

C26H36N6O3 — CID 155178539

IUPAC4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-4-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccnc(OC4CCNCC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C26H36N6O3/c1-17(16-34-2)30-26-29-15-24-22(14-23(32(24)31-26)18-3-5-20(33)6-4-18)19-7-12-28-25(13-19)35-21-8-10-27-11-9-21/h7,12-15,17-18,20-21,27,33H,3-6,8-11,16H2,1-2H3,(H,30,31)/t17-,18?,20?/m0/s1
InChIKeyPRJLVNONYRTNIA-ZJRDLVKKSA-N
MW480.61 g/mol
LogP3.39
Rot. Bonds8

About 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-4-yloxy-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-piperidin-4-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178539) 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-piperidin-4-yloxy-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-piperidin-4-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178539
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-4-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccnc(OC4CCNCC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C26H36N6O3/c1-17(16-34-2)30-26-29-15-24-22(14-23(32(24)31-26)18-3-5-20(33)6-4-18)19-7-12-28-25(13-19)35-21-8-10-27-11-9-21/h7,12-15,17-18,20-21,27,33H,3-6,8-11,16H2,1-2H3,(H,30,31)/t17-,18?,20?/m0/s1
InChIKeyPRJLVNONYRTNIA-ZJRDLVKKSA-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-piperidin-4-yloxy-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-piperidin-4-yloxy-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-piperidin-4-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178539) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-4-yloxy-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-piperidin-4-yloxy-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-piperidin-4-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3ccnc(OC4CCNCC4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-4-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is PRJLVNONYRTNIA-ZJRDLVKKSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-17(16-34-2)30-26-29-15-24-22(14-23(32(24)31-26)18-3-5-20(33)6-4-18)19-7-12-28-25(13-19)35-21-8-10-27-11-9-21/h7,12-15,17-18,20-21,27,33H,3-6,8-11,16H2,1-2H3,(H,30,31)/t17-,18?,20?/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(2-piperidin-4-yloxy-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-piperidin-4-yloxy-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-piperidin-4-yloxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).