5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid

C18H20F4N6O3 — CID 175921425

IUPAC5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid
SMILESCC(Nc1ccn2ncc(N)c2n1)c1cc(F)ccc1OCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN6O.C2HF3O2/c1-10(12-8-11(17)2-3-14(12)24-7-5-18)21-15-4-6-23-16(22-15)13(19)9-20-23;3-2(4,5)1(6)7/h2-4,6,8-10H,5,7,18-19H2,1H3,(H,21,22);(H,6,7)
InChIKeyNCIBSNMUIOIJKY-UHFFFAOYSA-N
MW444.39 g/mol
LogP2.59
Rot. Bonds6

About 5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid

5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid (PubChem CID 175921425) has the molecular formula C18H20F4N6O3 and a molecular weight of 444.39 g/mol. Its IUPAC name is 5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid
PubChem CID175921425
Molecular FormulaC18H20F4N6O3
Molecular Weight444.39 g/mol
Exact Mass444.15
IUPAC Name5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid
SMILESCC(Nc1ccn2ncc(N)c2n1)c1cc(F)ccc1OCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN6O.C2HF3O2/c1-10(12-8-11(17)2-3-14(12)24-7-5-18)21-15-4-6-23-16(22-15)13(19)9-20-23;3-2(4,5)1(6)7/h2-4,6,8-10H,5,7,18-19H2,1H3,(H,21,22);(H,6,7)
InChIKeyNCIBSNMUIOIJKY-UHFFFAOYSA-N
XLogP2.59
TPSA140.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid (CID 175921425) is 5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid is CC(Nc1ccn2ncc(N)c2n1)c1cc(F)ccc1OCCN.O=C(O)C(F)(F)F.
What is the InChIKey of 5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is NCIBSNMUIOIJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O.C2HF3O2/c1-10(12-8-11(17)2-3-14(12)24-7-5-18)21-15-4-6-23-16(22-15)13(19)9-20-23;3-2(4,5)1(6)7/h2-4,6,8-10H,5,7,18-19H2,1H3,(H,21,22);(H,6,7).
What are the key properties of 5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid?
5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 444.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175921425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).