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

C27H38N6O3 — CID 155178359

IUPAC4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3R)-1-methylpiperidin-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]4CCCN(C)C4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C27H38N6O3/c1-18(17-35-3)30-27-29-15-25-23(14-24(33(25)31-27)19-6-8-21(34)9-7-19)20-10-11-28-26(13-20)36-22-5-4-12-32(2)16-22/h10-11,13-15,18-19,21-22,34H,4-9,12,16-17H2,1-3H3,(H,30,31)/t18-,19?,21?,22+/m0/s1
InChIKeyVBWHJRHBUNNZQW-PZKJRENSSA-N
MW494.64 g/mol
LogP3.73
Rot. Bonds8

About 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3R)-1-methylpiperidin-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-[(3R)-1-methylpiperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178359) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3R)-1-methylpiperidin-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-[(3R)-1-methylpiperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178359
Molecular FormulaC27H38N6O3
Molecular Weight494.64 g/mol
Exact Mass494.30
IUPAC Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3R)-1-methylpiperidin-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]4CCCN(C)C4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C27H38N6O3/c1-18(17-35-3)30-27-29-15-25-23(14-24(33(25)31-27)19-6-8-21(34)9-7-19)20-10-11-28-26(13-20)36-22-5-4-12-32(2)16-22/h10-11,13-15,18-19,21-22,34H,4-9,12,16-17H2,1-3H3,(H,30,31)/t18-,19?,21?,22+/m0/s1
InChIKeyVBWHJRHBUNNZQW-PZKJRENSSA-N
XLogP3.73
TPSA97.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3R)-1-methylpiperidin-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-[(3R)-1-methylpiperidin-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-[(3R)-1-methylpiperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178359) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3R)-1-methylpiperidin-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-[(3R)-1-methylpiperidin-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-[(3R)-1-methylpiperidin-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]4CCCN(C)C4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3R)-1-methylpiperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is VBWHJRHBUNNZQW-PZKJRENSSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-18(17-35-3)30-27-29-15-25-23(14-24(33(25)31-27)19-6-8-21(34)9-7-19)20-10-11-28-26(13-20)36-22-5-4-12-32(2)16-22/h10-11,13-15,18-19,21-22,34H,4-9,12,16-17H2,1-3H3,(H,30,31)/t18-,19?,21?,22+/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3R)-1-methylpiperidin-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-[(3R)-1-methylpiperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 494.64 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 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-[(3R)-1-methylpiperidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).