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

C23H28N6O4S — CID 90176099

IUPACN-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(S(C)(=O)=O)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C23H28N6O4S/c1-14-11-16(3-6-18(14)21(30)26-17-4-5-17)19-13-25-29-20(19)27-23(34(2,31)32)28-22(29)24-12-15-7-9-33-10-8-15/h3,6,11,13,15,17H,4-5,7-10,12H2,1-2H3,(H,26,30)(H,24,27,28)
InChIKeyIAYGQSPHARASNC-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.23
Rot. Bonds7

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

N-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide (PubChem CID 90176099) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
PubChem CID90176099
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC NameN-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(S(C)(=O)=O)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C23H28N6O4S/c1-14-11-16(3-6-18(14)21(30)26-17-4-5-17)19-13-25-29-20(19)27-23(34(2,31)32)28-22(29)24-12-15-7-9-33-10-8-15/h3,6,11,13,15,17H,4-5,7-10,12H2,1-2H3,(H,26,30)(H,24,27,28)
InChIKeyIAYGQSPHARASNC-UHFFFAOYSA-N
XLogP2.23
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide (CID 90176099) is N-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide is Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(S(C)(=O)=O)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The InChIKey is IAYGQSPHARASNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-14-11-16(3-6-18(14)21(30)26-17-4-5-17)19-13-25-29-20(19)27-23(34(2,31)32)28-22(29)24-12-15-7-9-33-10-8-15/h3,6,11,13,15,17H,4-5,7-10,12H2,1-2H3,(H,26,30)(H,24,27,28).
What are the key properties of N-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
N-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide has a molecular weight of 484.58 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide is sourced from PubChem (CID 90176099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).