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

C27H28N6O3 — CID 118452789

IUPACN-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)cc1
InChIInChI=1S/C27H28N6O3/c34-25(30-21-10-11-21)20-8-6-19(7-9-20)23-17-29-33-24(23)31-27(36-22-4-2-1-3-5-22)32-26(33)28-16-18-12-14-35-15-13-18/h1-9,17-18,21H,10-16H2,(H,30,34)(H,28,31,32)
InChIKeyXRKMHXHISQLAAG-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.31
Rot. Bonds8

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

N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide (PubChem CID 118452789) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
PubChem CID118452789
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC NameN-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)cc1
InChIInChI=1S/C27H28N6O3/c34-25(30-21-10-11-21)20-8-6-19(7-9-20)23-17-29-33-24(23)31-27(36-22-4-2-1-3-5-22)32-26(33)28-16-18-12-14-35-15-13-18/h1-9,17-18,21H,10-16H2,(H,30,34)(H,28,31,32)
InChIKeyXRKMHXHISQLAAG-UHFFFAOYSA-N
XLogP4.31
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide (CID 118452789) is N-cyclopropyl-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-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide is O=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)cc1.
What is the InChIKey of N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The InChIKey is XRKMHXHISQLAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c34-25(30-21-10-11-21)20-8-6-19(7-9-20)23-17-29-33-24(23)31-27(36-22-4-2-1-3-5-22)32-26(33)28-16-18-12-14-35-15-13-18/h1-9,17-18,21H,10-16H2,(H,30,34)(H,28,31,32).
What are the key properties of N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide has a molecular weight of 484.56 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide is sourced from PubChem (CID 118452789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).