3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C27H30FN5O — CID 144626340

IUPAC3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc(-c2cnn3c(NCCN4CCCCC4)cc(Oc4cccc(F)c4)nc23)cc1C
InChIInChI=1S/C27H30FN5O/c1-19-9-10-21(15-20(19)2)24-18-30-33-25(29-11-14-32-12-4-3-5-13-32)17-26(31-27(24)33)34-23-8-6-7-22(28)16-23/h6-10,15-18,29H,3-5,11-14H2,1-2H3
InChIKeyLYXJKOFAUONVGH-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.84
Rot. Bonds7

About 3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 144626340) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID144626340
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc(-c2cnn3c(NCCN4CCCCC4)cc(Oc4cccc(F)c4)nc23)cc1C
InChIInChI=1S/C27H30FN5O/c1-19-9-10-21(15-20(19)2)24-18-30-33-25(29-11-14-32-12-4-3-5-13-32)17-26(31-27(24)33)34-23-8-6-7-22(28)16-23/h6-10,15-18,29H,3-5,11-14H2,1-2H3
InChIKeyLYXJKOFAUONVGH-UHFFFAOYSA-N
XLogP5.84
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethylphenyl)-5-(3-methoxyphenoxy)-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 137396507
3-(3,4-dimethylphenyl)-N-(2-morpholin-4-ylethyl)-5-phenoxypyrazolo[1,5-a]pyrimidin-7-amine
CID 144626308
N-cyclopropyl-4-[5-(3-fluorophenoxy)-7-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 118458796
3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 137396375
3-(3-chloro-4-methylphenyl)-N-(2-morpholin-4-ylethyl)-5-phenoxypyrazolo[1,5-a]pyrimidin-7-amine
CID 137396251
N-[2-(azepan-1-yl)ethyl]-3-fluoroaniline
CID 62575706
N-cyclopropyl-4-[7-[(4-fluoro-1-methylpiperidin-4-yl)methylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176217
5-methyl-N-(2-morpholin-4-ylethyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 665651
2-methyl-4-[7-(oxan-4-ylmethylamino)-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl]-N-propylbenzamide
CID 137395800
3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 126475082
N-[2-(azepan-1-yl)ethyl]-3-methoxyaniline
CID 54807048
3-ethoxy-N-(2-piperidin-1-ylethyl)aniline
CID 54807153

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 144626340) is 3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Cc1ccc(-c2cnn3c(NCCN4CCCCC4)cc(Oc4cccc(F)c4)nc23)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LYXJKOFAUONVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-19-9-10-21(15-20(19)2)24-18-30-33-25(29-11-14-32-12-4-3-5-13-32)17-26(31-27(24)33)34-23-8-6-7-22(28)16-23/h6-10,15-18,29H,3-5,11-14H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 459.57 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-5-(3-fluorophenoxy)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 144626340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).