4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine

C18H19ClFN5 — CID 90146004

IUPAC4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
SMILESFc1cc(Cl)ccc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIInChI=1S/C18H19ClFN5/c19-13-4-5-14(16(20)10-13)17-15-11-23-25(18(15)22-12-21-17)9-8-24-6-2-1-3-7-24/h4-5,10-12H,1-3,6-9H2
InChIKeyDUNZOWKLQWIYTR-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.77
Rot. Bonds4

About 4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine

4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine (PubChem CID 90146004) has the molecular formula C18H19ClFN5 and a molecular weight of 359.84 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
PubChem CID90146004
Molecular FormulaC18H19ClFN5
Molecular Weight359.84 g/mol
Exact Mass359.13
IUPAC Name4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
SMILESFc1cc(Cl)ccc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIInChI=1S/C18H19ClFN5/c19-13-4-5-14(16(20)10-13)17-15-11-23-25(18(15)22-12-21-17)9-8-24-6-2-1-3-7-24/h4-5,10-12H,1-3,6-9H2
InChIKeyDUNZOWKLQWIYTR-UHFFFAOYSA-N
XLogP3.77
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine (CID 90146004) is 4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine is Fc1cc(Cl)ccc1-c1ncnc2c1cnn2CCN1CCCCC1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is DUNZOWKLQWIYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN5/c19-13-4-5-14(16(20)10-13)17-15-11-23-25(18(15)22-12-21-17)9-8-24-6-2-1-3-7-24/h4-5,10-12H,1-3,6-9H2.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine?
4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 359.84 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 90146004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).