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

C28H30N6O3 — CID 75202872

IUPACN-cyclopropyl-2-methyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H30N6O3/c1-18-15-20(7-10-23(18)26(35)31-21-8-9-21)24-17-30-34-25(24)32-28(37-22-5-3-2-4-6-22)33-27(34)29-16-19-11-13-36-14-12-19/h2-7,10,15,17,19,21H,8-9,11-14,16H2,1H3,(H,31,35)(H,29,32,33)
InChIKeySPYVZMIWNDEJND-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.62
Rot. Bonds8

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

N-cyclopropyl-2-methyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide (PubChem CID 75202872) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
PubChem CID75202872
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC NameN-cyclopropyl-2-methyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H30N6O3/c1-18-15-20(7-10-23(18)26(35)31-21-8-9-21)24-17-30-34-25(24)32-28(37-22-5-3-2-4-6-22)33-27(34)29-16-19-11-13-36-14-12-19/h2-7,10,15,17,19,21H,8-9,11-14,16H2,1H3,(H,31,35)(H,29,32,33)
InChIKeySPYVZMIWNDEJND-UHFFFAOYSA-N
XLogP4.62
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide (CID 75202872) is N-cyclopropyl-2-methyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-methyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide is Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The InChIKey is SPYVZMIWNDEJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-18-15-20(7-10-23(18)26(35)31-21-8-9-21)24-17-30-34-25(24)32-28(37-22-5-3-2-4-6-22)33-27(34)29-16-19-11-13-36-14-12-19/h2-7,10,15,17,19,21H,8-9,11-14,16H2,1H3,(H,31,35)(H,29,32,33).
What are the key properties of N-cyclopropyl-2-methyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
N-cyclopropyl-2-methyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide has a molecular weight of 498.59 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide is sourced from PubChem (CID 75202872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).