4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide

C26H34N6O3 — CID 90176072

IUPAC4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)cc1
InChIInChI=1S/C26H34N6O3/c1-17(2)29-24(33)20-9-7-19(8-10-20)22-16-28-32-23(22)30-26(35-21-5-3-4-6-21)31-25(32)27-15-18-11-13-34-14-12-18/h7-10,16-18,21H,3-6,11-15H2,1-2H3,(H,29,33)(H,27,30,31)
InChIKeyZWDKBWNMBRGLNJ-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.09
Rot. Bonds8

About 4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide

4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide (PubChem CID 90176072) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide
PubChem CID90176072
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)cc1
InChIInChI=1S/C26H34N6O3/c1-17(2)29-24(33)20-9-7-19(8-10-20)22-16-28-32-23(22)30-26(35-21-5-3-4-6-21)31-25(32)27-15-18-11-13-34-14-12-18/h7-10,16-18,21H,3-6,11-15H2,1-2H3,(H,29,33)(H,27,30,31)
InChIKeyZWDKBWNMBRGLNJ-UHFFFAOYSA-N
XLogP4.09
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide (CID 90176072) is 4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)cc1.
What is the InChIKey of 4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide?
The InChIKey is ZWDKBWNMBRGLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-17(2)29-24(33)20-9-7-19(8-10-20)22-16-28-32-23(22)30-26(35-21-5-3-4-6-21)31-25(32)27-15-18-11-13-34-14-12-18/h7-10,16-18,21H,3-6,11-15H2,1-2H3,(H,29,33)(H,27,30,31).
What are the key properties of 4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide?
4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide has a molecular weight of 478.60 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 90176072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).