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

C25H34N6O3 — CID 155178557

IUPAC4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-pyrrolidin-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]4CCNC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C25H34N6O3/c1-16(15-33-2)29-25-28-14-23-21(12-22(31(23)30-25)17-3-5-19(32)6-4-17)18-7-10-27-24(11-18)34-20-8-9-26-13-20/h7,10-12,14,16-17,19-20,26,32H,3-6,8-9,13,15H2,1-2H3,(H,29,30)/t16-,17?,19?,20-/m0/s1
InChIKeySJXIOWPFZYPICP-KTLDDFEXSA-N
MW466.59 g/mol
LogP3.00
Rot. Bonds8

About 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-pyrrolidin-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)-pyrrolidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178557) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-pyrrolidin-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)-pyrrolidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178557
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-pyrrolidin-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]4CCNC4)c3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C25H34N6O3/c1-16(15-33-2)29-25-28-14-23-21(12-22(31(23)30-25)17-3-5-19(32)6-4-17)18-7-10-27-24(11-18)34-20-8-9-26-13-20/h7,10-12,14,16-17,19-20,26,32H,3-6,8-9,13,15H2,1-2H3,(H,29,30)/t16-,17?,19?,20-/m0/s1
InChIKeySJXIOWPFZYPICP-KTLDDFEXSA-N
XLogP3.00
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-pyrrolidin-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)-pyrrolidin-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)-pyrrolidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178557) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-pyrrolidin-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)-pyrrolidin-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)-pyrrolidin-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]4CCNC4)c3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is SJXIOWPFZYPICP-KTLDDFEXSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-16(15-33-2)29-25-28-14-23-21(12-22(31(23)30-25)17-3-5-19(32)6-4-17)18-7-10-27-24(11-18)34-20-8-9-26-13-20/h7,10-12,14,16-17,19-20,26,32H,3-6,8-9,13,15H2,1-2H3,(H,29,30)/t16-,17?,19?,20-/m0/s1.
What are the key properties of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[(3S)-pyrrolidin-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)-pyrrolidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 466.59 g/mol, XLogP of 3.00, 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)-pyrrolidin-3-yl]oxy-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).