2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol

C24H36F2N6O4 — CID 130418629

IUPAC2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol
SMILESC[C@H]1[C@@H](OC(C)(C)O)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CCOC[C@H]1CN1CCC(F)(F)C1
InChIInChI=1S/C24H36F2N6O4/c1-15-19(11-31-8-9-34-12-16(31)10-30-7-6-24(25,26)13-30)35-21(20(15)36-23(2,3)33)17-4-5-18-22(27)28-14-29-32(17)18/h4-5,14-16,19-21,33H,6-13H2,1-3H3,(H2,27,28,29)/t15-,16-,19-,20-,21+/m1/s1
InChIKeyPUJUDTMVMUZBPJ-VQDSBOJYSA-N
MW510.59 g/mol
LogP1.54
Rot. Bonds7

About 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol

2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol (PubChem CID 130418629) has the molecular formula C24H36F2N6O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol
PubChem CID130418629
Molecular FormulaC24H36F2N6O4
Molecular Weight510.59 g/mol
Exact Mass510.28
IUPAC Name2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol
SMILESC[C@H]1[C@@H](OC(C)(C)O)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CCOC[C@H]1CN1CCC(F)(F)C1
InChIInChI=1S/C24H36F2N6O4/c1-15-19(11-31-8-9-34-12-16(31)10-30-7-6-24(25,26)13-30)35-21(20(15)36-23(2,3)33)17-4-5-18-22(27)28-14-29-32(17)18/h4-5,14-16,19-21,33H,6-13H2,1-3H3,(H2,27,28,29)/t15-,16-,19-,20-,21+/m1/s1
InChIKeyPUJUDTMVMUZBPJ-VQDSBOJYSA-N
XLogP1.54
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol?
The IUPAC name of 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol (CID 130418629) is 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol.
What is the SMILES notation for 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol?
The canonical SMILES for 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol is C[C@H]1[C@@H](OC(C)(C)O)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CCOC[C@H]1CN1CCC(F)(F)C1.
What is the InChIKey of 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol?
The InChIKey is PUJUDTMVMUZBPJ-VQDSBOJYSA-N. The full InChI is InChI=1S/C24H36F2N6O4/c1-15-19(11-31-8-9-34-12-16(31)10-30-7-6-24(25,26)13-30)35-21(20(15)36-23(2,3)33)17-4-5-18-22(27)28-14-29-32(17)18/h4-5,14-16,19-21,33H,6-13H2,1-3H3,(H2,27,28,29)/t15-,16-,19-,20-,21+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol?
2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol has a molecular weight of 510.59 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(3R)-3-[(3,3-difluoropyrrolidin-1-yl)methyl]morpholin-4-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol is sourced from PubChem (CID 130418629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).