1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea

C21H19FN6O — CID 59320954

IUPAC1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea
SMILESNCCNC(=O)Nc1cccc(-c2cnn3cc(-c4ccc(F)cc4)cnc23)c1
InChIInChI=1S/C21H19FN6O/c22-17-6-4-14(5-7-17)16-11-25-20-19(12-26-28(20)13-16)15-2-1-3-18(10-15)27-21(29)24-9-8-23/h1-7,10-13H,8-9,23H2,(H2,24,27,29)
InChIKeyNPJIYZPLEPVLOQ-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.28
Rot. Bonds5

About 1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea

1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea (PubChem CID 59320954) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea
PubChem CID59320954
Molecular FormulaC21H19FN6O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea
SMILESNCCNC(=O)Nc1cccc(-c2cnn3cc(-c4ccc(F)cc4)cnc23)c1
InChIInChI=1S/C21H19FN6O/c22-17-6-4-14(5-7-17)16-11-25-20-19(12-26-28(20)13-16)15-2-1-3-18(10-15)27-21(29)24-9-8-23/h1-7,10-13H,8-9,23H2,(H2,24,27,29)
InChIKeyNPJIYZPLEPVLOQ-UHFFFAOYSA-N
XLogP3.28
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea?
The IUPAC name of 1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea (CID 59320954) is 1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea?
The canonical SMILES for 1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea is NCCNC(=O)Nc1cccc(-c2cnn3cc(-c4ccc(F)cc4)cnc23)c1.
What is the InChIKey of 1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea?
The InChIKey is NPJIYZPLEPVLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O/c22-17-6-4-14(5-7-17)16-11-25-20-19(12-26-28(20)13-16)15-2-1-3-18(10-15)27-21(29)24-9-8-23/h1-7,10-13H,8-9,23H2,(H2,24,27,29).
What are the key properties of 1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea?
1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea has a molecular weight of 390.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 59320954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).