8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine

C22H26N8O — CID 71730492

IUPAC8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(O[C@@H]3CCNC3)nc12
InChIInChI=1S/C22H26N8O/c1-15(2)18-14-26-30-20(18)27-22(31-17-8-10-23-13-17)28-21(30)24-12-16-6-3-4-7-19(16)29-11-5-9-25-29/h3-7,9,11,14-15,17,23H,8,10,12-13H2,1-2H3,(H,24,27,28)/t17-/m1/s1
InChIKeyWXKIVUQJIYUUCS-QGZVFWFLSA-N
MW418.51 g/mol
LogP2.79
Rot. Bonds7

About 8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine

8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 71730492) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is 8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID71730492
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(O[C@@H]3CCNC3)nc12
InChIInChI=1S/C22H26N8O/c1-15(2)18-14-26-30-20(18)27-22(31-17-8-10-23-13-17)28-21(30)24-12-16-6-3-4-7-19(16)29-11-5-9-25-29/h3-7,9,11,14-15,17,23H,8,10,12-13H2,1-2H3,(H,24,27,28)/t17-/m1/s1
InChIKeyWXKIVUQJIYUUCS-QGZVFWFLSA-N
XLogP2.79
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 71730492) is 8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine is CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(O[C@@H]3CCNC3)nc12.
What is the InChIKey of 8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is WXKIVUQJIYUUCS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N8O/c1-15(2)18-14-26-30-20(18)27-22(31-17-8-10-23-13-17)28-21(30)24-12-16-6-3-4-7-19(16)29-11-5-9-25-29/h3-7,9,11,14-15,17,23H,8,10,12-13H2,1-2H3,(H,24,27,28)/t17-/m1/s1.
What are the key properties of 8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine?
8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 418.51 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 71730492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).