4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

C19H21F3N8O2 — CID 69246385

IUPAC4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCCc1nc(C(F)(F)F)nc(N2CCN(c3ncnc4n[nH]c(CC)c34)CC2)c1C(=O)O
InChIInChI=1S/C19H21F3N8O2/c1-3-10-13(17(31)32)16(26-18(25-10)19(20,21)22)30-7-5-29(6-8-30)15-12-11(4-2)27-28-14(12)23-9-24-15/h9H,3-8H2,1-2H3,(H,31,32)(H,23,24,27,28)
InChIKeyOWWPZMBMVHSZRI-UHFFFAOYSA-N
MW450.43 g/mol
LogP2.31
Rot. Bonds5

About 4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 69246385) has the molecular formula C19H21F3N8O2 and a molecular weight of 450.43 g/mol. Its IUPAC name is 4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID69246385
Molecular FormulaC19H21F3N8O2
Molecular Weight450.43 g/mol
Exact Mass450.17
IUPAC Name4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCCc1nc(C(F)(F)F)nc(N2CCN(c3ncnc4n[nH]c(CC)c34)CC2)c1C(=O)O
InChIInChI=1S/C19H21F3N8O2/c1-3-10-13(17(31)32)16(26-18(25-10)19(20,21)22)30-7-5-29(6-8-30)15-12-11(4-2)27-28-14(12)23-9-24-15/h9H,3-8H2,1-2H3,(H,31,32)(H,23,24,27,28)
InChIKeyOWWPZMBMVHSZRI-UHFFFAOYSA-N
XLogP2.31
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 69246385) is 4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is CCc1nc(C(F)(F)F)nc(N2CCN(c3ncnc4n[nH]c(CC)c34)CC2)c1C(=O)O.
What is the InChIKey of 4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is OWWPZMBMVHSZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N8O2/c1-3-10-13(17(31)32)16(26-18(25-10)19(20,21)22)30-7-5-29(6-8-30)15-12-11(4-2)27-28-14(12)23-9-24-15/h9H,3-8H2,1-2H3,(H,31,32)(H,23,24,27,28).
What are the key properties of 4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 450.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 69246385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).