2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol

C22H27N7O3 — CID 91119943

IUPAC2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ccoc4)nc3)nc(NC(CO)CCO)nc12
InChIInChI=1S/C22H27N7O3/c1-14(2)18-11-25-29-20(18)27-21(26-17(12-31)5-7-30)28-22(29)24-10-15-3-4-19(23-9-15)16-6-8-32-13-16/h3-4,6,8-9,11,13-14,17,30-31H,5,7,10,12H2,1-2H3,(H2,24,26,27,28)
InChIKeyMVFYHYFWVGXLQX-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.67
Rot. Bonds10

About 2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol

2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol (PubChem CID 91119943) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol.

Molecular Properties

Compound Name2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol
PubChem CID91119943
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol
SMILESCC(C)c1cnn2c(NCc3ccc(-c4ccoc4)nc3)nc(NC(CO)CCO)nc12
InChIInChI=1S/C22H27N7O3/c1-14(2)18-11-25-29-20(18)27-21(26-17(12-31)5-7-30)28-22(29)24-10-15-3-4-19(23-9-15)16-6-8-32-13-16/h3-4,6,8-9,11,13-14,17,30-31H,5,7,10,12H2,1-2H3,(H2,24,26,27,28)
InChIKeyMVFYHYFWVGXLQX-UHFFFAOYSA-N
XLogP2.67
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol?
The IUPAC name of 2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol (CID 91119943) is 2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol.
What is the SMILES notation for 2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol?
The canonical SMILES for 2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol is CC(C)c1cnn2c(NCc3ccc(-c4ccoc4)nc3)nc(NC(CO)CCO)nc12.
What is the InChIKey of 2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol?
The InChIKey is MVFYHYFWVGXLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-14(2)18-11-25-29-20(18)27-21(26-17(12-31)5-7-30)28-22(29)24-10-15-3-4-19(23-9-15)16-6-8-32-13-16/h3-4,6,8-9,11,13-14,17,30-31H,5,7,10,12H2,1-2H3,(H2,24,26,27,28).
What are the key properties of 2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol?
2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol has a molecular weight of 437.50 g/mol, XLogP of 2.67, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[6-(furan-3-yl)-3-pyridinyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,4-diol is sourced from PubChem (CID 91119943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).