2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol

C22H26N6O3 — CID 70220672

IUPAC2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ccoc4)cc3)nc(NC(CO)CO)nc12
InChIInChI=1S/C22H26N6O3/c1-14(2)19-10-24-28-20(19)26-21(25-18(11-29)12-30)27-22(28)23-9-15-3-5-16(6-4-15)17-7-8-31-13-17/h3-8,10,13-14,18,29-30H,9,11-12H2,1-2H3,(H2,23,25,26,27)
InChIKeyUHMWBZBVFASCHZ-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.88
Rot. Bonds9

About 2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol

2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol (PubChem CID 70220672) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol
PubChem CID70220672
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ccoc4)cc3)nc(NC(CO)CO)nc12
InChIInChI=1S/C22H26N6O3/c1-14(2)19-10-24-28-20(19)26-21(25-18(11-29)12-30)27-22(28)23-9-15-3-5-16(6-4-15)17-7-8-31-13-17/h3-8,10,13-14,18,29-30H,9,11-12H2,1-2H3,(H2,23,25,26,27)
InChIKeyUHMWBZBVFASCHZ-UHFFFAOYSA-N
XLogP2.88
TPSA120.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol (CID 70220672) is 2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol is CC(C)c1cnn2c(NCc3ccc(-c4ccoc4)cc3)nc(NC(CO)CO)nc12.
What is the InChIKey of 2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol?
The InChIKey is UHMWBZBVFASCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-14(2)19-10-24-28-20(19)26-21(25-18(11-29)12-30)27-22(28)23-9-15-3-5-16(6-4-15)17-7-8-31-13-17/h3-8,10,13-14,18,29-30H,9,11-12H2,1-2H3,(H2,23,25,26,27).
What are the key properties of 2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol?
2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol has a molecular weight of 422.49 g/mol, XLogP of 2.88, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(furan-3-yl)phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,3-diol is sourced from PubChem (CID 70220672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).