2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide

C20H21F3N6O3 — CID 167236007

IUPAC2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide
SMILESCn1nc(Nc2ccc(C(F)(F)F)cc2)c2ncn(CC(=O)NC3CCOCC3)c(=O)c21
InChIInChI=1S/C20H21F3N6O3/c1-28-17-16(18(27-28)26-13-4-2-12(3-5-13)20(21,22)23)24-11-29(19(17)31)10-15(30)25-14-6-8-32-9-7-14/h2-5,11,14H,6-10H2,1H3,(H,25,30)(H,26,27)
InChIKeyKEUIQZKSRBOWEI-UHFFFAOYSA-N
MW450.42 g/mol
LogP2.19
Rot. Bonds5

About 2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide

2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide (PubChem CID 167236007) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide
PubChem CID167236007
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide
SMILESCn1nc(Nc2ccc(C(F)(F)F)cc2)c2ncn(CC(=O)NC3CCOCC3)c(=O)c21
InChIInChI=1S/C20H21F3N6O3/c1-28-17-16(18(27-28)26-13-4-2-12(3-5-13)20(21,22)23)24-11-29(19(17)31)10-15(30)25-14-6-8-32-9-7-14/h2-5,11,14H,6-10H2,1H3,(H,25,30)(H,26,27)
InChIKeyKEUIQZKSRBOWEI-UHFFFAOYSA-N
XLogP2.19
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide (CID 167236007) is 2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide is Cn1nc(Nc2ccc(C(F)(F)F)cc2)c2ncn(CC(=O)NC3CCOCC3)c(=O)c21.
What is the InChIKey of 2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide?
The InChIKey is KEUIQZKSRBOWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-28-17-16(18(27-28)26-13-4-2-12(3-5-13)20(21,22)23)24-11-29(19(17)31)10-15(30)25-14-6-8-32-9-7-14/h2-5,11,14H,6-10H2,1H3,(H,25,30)(H,26,27).
What are the key properties of 2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide?
2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide has a molecular weight of 450.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-7-oxo-3-[4-(trifluoromethyl)anilino]pyrazolo[4,5-d]pyrimidin-6-yl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 167236007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).