2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol

C18H21FN6O — CID 45497487

IUPAC2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESOCCNc1nc(NC2CCCC2)nc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C18H21FN6O/c19-12-5-7-14(8-6-12)25-17-15(11-21-25)16(20-9-10-26)23-18(24-17)22-13-3-1-2-4-13/h5-8,11,13,26H,1-4,9-10H2,(H2,20,22,23,24)
InChIKeyXFKOLDCJIIUNKT-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.71
Rot. Bonds6

About 2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol

2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 45497487) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
PubChem CID45497487
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESOCCNc1nc(NC2CCCC2)nc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C18H21FN6O/c19-12-5-7-14(8-6-12)25-17-15(11-21-25)16(20-9-10-26)23-18(24-17)22-13-3-1-2-4-13/h5-8,11,13,26H,1-4,9-10H2,(H2,20,22,23,24)
InChIKeyXFKOLDCJIIUNKT-UHFFFAOYSA-N
XLogP2.71
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol (CID 45497487) is 2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol is OCCNc1nc(NC2CCCC2)nc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is XFKOLDCJIIUNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O/c19-12-5-7-14(8-6-12)25-17-15(11-21-25)16(20-9-10-26)23-18(24-17)22-13-3-1-2-4-13/h5-8,11,13,26H,1-4,9-10H2,(H2,20,22,23,24).
What are the key properties of 2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 356.41 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(cyclopentylamino)-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 45497487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).