7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol

C21H36N6O4 — CID 145365083

IUPAC7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
SMILESCC(C)(O)O.CN(C)C[C@@H]1COCCN1C[C@@H]1CC[C@H](c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C18H28N6O2.C3H8O2/c1-22(2)9-13-11-25-8-7-23(13)10-14-3-6-17(26-14)15-4-5-16-18(19)20-12-21-24(15)16;1-3(2,4)5/h4-5,12-14,17H,3,6-11H2,1-2H3,(H2,19,20,21);4-5H,1-2H3/t13-,14+,17-;/m1./s1
InChIKeyXGQMUIFBWIBKIX-SLINCCQESA-N
MW436.56 g/mol
LogP0.50
Rot. Bonds5

About 7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol

7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol (PubChem CID 145365083) has the molecular formula C21H36N6O4 and a molecular weight of 436.56 g/mol. Its IUPAC name is 7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol.

Molecular Properties

Compound Name7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
PubChem CID145365083
Molecular FormulaC21H36N6O4
Molecular Weight436.56 g/mol
Exact Mass436.28
IUPAC Name7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
SMILESCC(C)(O)O.CN(C)C[C@@H]1COCCN1C[C@@H]1CC[C@H](c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C18H28N6O2.C3H8O2/c1-22(2)9-13-11-25-8-7-23(13)10-14-3-6-17(26-14)15-4-5-16-18(19)20-12-21-24(15)16;1-3(2,4)5/h4-5,12-14,17H,3,6-11H2,1-2H3,(H2,19,20,21);4-5H,1-2H3/t13-,14+,17-;/m1./s1
InChIKeyXGQMUIFBWIBKIX-SLINCCQESA-N
XLogP0.50
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 50.50
H-Bond Donors ≤ 53
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 7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol?
The IUPAC name of 7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol (CID 145365083) is 7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol.
What is the SMILES notation for 7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol?
The canonical SMILES for 7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol is CC(C)(O)O.CN(C)C[C@@H]1COCCN1C[C@@H]1CC[C@H](c2ccc3c(N)ncnn23)O1.
What is the InChIKey of 7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol?
The InChIKey is XGQMUIFBWIBKIX-SLINCCQESA-N. The full InChI is InChI=1S/C18H28N6O2.C3H8O2/c1-22(2)9-13-11-25-8-7-23(13)10-14-3-6-17(26-14)15-4-5-16-18(19)20-12-21-24(15)16;1-3(2,4)5/h4-5,12-14,17H,3,6-11H2,1-2H3,(H2,19,20,21);4-5H,1-2H3/t13-,14+,17-;/m1./s1.
What are the key properties of 7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol?
7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol has a molecular weight of 436.56 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol is sourced from PubChem (CID 145365083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).