N-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide

C24H24N6O3 — CID 90176089

IUPACN-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
SMILESCOCCNc1nc(Oc2ccccc2)nc2c(-c3ccc(C(=O)NC4CC4)cc3)cnn12
InChIInChI=1S/C24H24N6O3/c1-32-14-13-25-23-29-24(33-19-5-3-2-4-6-19)28-21-20(15-26-30(21)23)16-7-9-17(10-8-16)22(31)27-18-11-12-18/h2-10,15,18H,11-14H2,1H3,(H,27,31)(H,25,28,29)
InChIKeyWAVXESKOKZLPJL-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.53
Rot. Bonds9

About N-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide

N-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide (PubChem CID 90176089) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
PubChem CID90176089
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC NameN-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
SMILESCOCCNc1nc(Oc2ccccc2)nc2c(-c3ccc(C(=O)NC4CC4)cc3)cnn12
InChIInChI=1S/C24H24N6O3/c1-32-14-13-25-23-29-24(33-19-5-3-2-4-6-19)28-21-20(15-26-30(21)23)16-7-9-17(10-8-16)22(31)27-18-11-12-18/h2-10,15,18H,11-14H2,1H3,(H,27,31)(H,25,28,29)
InChIKeyWAVXESKOKZLPJL-UHFFFAOYSA-N
XLogP3.53
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide (CID 90176089) is N-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide is COCCNc1nc(Oc2ccccc2)nc2c(-c3ccc(C(=O)NC4CC4)cc3)cnn12.
What is the InChIKey of N-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The InChIKey is WAVXESKOKZLPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-32-14-13-25-23-29-24(33-19-5-3-2-4-6-19)28-21-20(15-26-30(21)23)16-7-9-17(10-8-16)22(31)27-18-11-12-18/h2-10,15,18H,11-14H2,1H3,(H,27,31)(H,25,28,29).
What are the key properties of N-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
N-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide has a molecular weight of 444.50 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide is sourced from PubChem (CID 90176089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).