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

C19H21F3N8O2 — CID 67162743

IUPACethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1N1CCN(c2ncnc3n[nH]c(CC)c23)CC1
InChIInChI=1S/C19H21F3N8O2/c1-3-12-13-14(28-27-12)24-10-25-16(13)30-7-5-29(6-8-30)15-11(17(31)32-4-2)9-23-18(26-15)19(20,21)22/h9-10H,3-8H2,1-2H3,(H,24,25,27,28)
InChIKeyBNUGLBWENYXRLR-UHFFFAOYSA-N
MW450.43 g/mol
LogP2.23
Rot. Bonds5

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

ethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 67162743) has the molecular formula C19H21F3N8O2 and a molecular weight of 450.43 g/mol. Its IUPAC name is ethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID67162743
Molecular FormulaC19H21F3N8O2
Molecular Weight450.43 g/mol
Exact Mass450.17
IUPAC Nameethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C(F)(F)F)nc1N1CCN(c2ncnc3n[nH]c(CC)c23)CC1
InChIInChI=1S/C19H21F3N8O2/c1-3-12-13-14(28-27-12)24-10-25-16(13)30-7-5-29(6-8-30)15-11(17(31)32-4-2)9-23-18(26-15)19(20,21)22/h9-10H,3-8H2,1-2H3,(H,24,25,27,28)
InChIKeyBNUGLBWENYXRLR-UHFFFAOYSA-N
XLogP2.23
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate (CID 67162743) is ethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(C(F)(F)F)nc1N1CCN(c2ncnc3n[nH]c(CC)c23)CC1.
What is the InChIKey of ethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is BNUGLBWENYXRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N8O2/c1-3-12-13-14(28-27-12)24-10-25-16(13)30-7-5-29(6-8-30)15-11(17(31)32-4-2)9-23-18(26-15)19(20,21)22/h9-10H,3-8H2,1-2H3,(H,24,25,27,28).
What are the key properties of ethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 450.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 67162743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).