[1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid

C20H22ClF3N6O3 — CID 69244581

IUPAC[1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cccc(Cl)c4)C(CO)C3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21ClN6O.C2HF3O2/c1-2-15-16-17(23-22-15)20-11-21-18(16)24-6-7-25(14(9-24)10-26)13-5-3-4-12(19)8-13;3-2(4,5)1(6)7/h3-5,8,11,14,26H,2,6-7,9-10H2,1H3,(H,20,21,22,23);(H,6,7)
InChIKeyXLRXYRAUOHNGIX-UHFFFAOYSA-N
MW486.88 g/mol
LogP2.89
Rot. Bonds4

About [1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid

[1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 69244581) has the molecular formula C20H22ClF3N6O3 and a molecular weight of 486.88 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID69244581
Molecular FormulaC20H22ClF3N6O3
Molecular Weight486.88 g/mol
Exact Mass486.14
IUPAC Name[1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCCc1[nH]nc2ncnc(N3CCN(c4cccc(Cl)c4)C(CO)C3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21ClN6O.C2HF3O2/c1-2-15-16-17(23-22-15)20-11-21-18(16)24-6-7-25(14(9-24)10-26)13-5-3-4-12(19)8-13;3-2(4,5)1(6)7/h3-5,8,11,14,26H,2,6-7,9-10H2,1H3,(H,20,21,22,23);(H,6,7)
InChIKeyXLRXYRAUOHNGIX-UHFFFAOYSA-N
XLogP2.89
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.88
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid (CID 69244581) is [1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid is CCc1[nH]nc2ncnc(N3CCN(c4cccc(Cl)c4)C(CO)C3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is XLRXYRAUOHNGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O.C2HF3O2/c1-2-15-16-17(23-22-15)20-11-21-18(16)24-6-7-25(14(9-24)10-26)13-5-3-4-12(19)8-13;3-2(4,5)1(6)7/h3-5,8,11,14,26H,2,6-7,9-10H2,1H3,(H,20,21,22,23);(H,6,7).
What are the key properties of [1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid?
[1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 486.88 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69244581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).