2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol

C20H21FN8O — CID 129094287

IUPAC2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(-c2ccc(-n3nnc4cnc(NC5CCCC5)nc43)cc2F)cn1
InChIInChI=1S/C20H21FN8O/c21-17-9-15(5-6-16(17)13-10-23-28(12-13)7-8-30)29-19-18(26-27-29)11-22-20(25-19)24-14-3-1-2-4-14/h5-6,9-12,14,30H,1-4,7-8H2,(H,22,24,25)
InChIKeyNWONMFXUOFJCCO-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.56
Rot. Bonds6

About 2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol

2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol (PubChem CID 129094287) has the molecular formula C20H21FN8O and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol
PubChem CID129094287
Molecular FormulaC20H21FN8O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol
SMILESOCCn1cc(-c2ccc(-n3nnc4cnc(NC5CCCC5)nc43)cc2F)cn1
InChIInChI=1S/C20H21FN8O/c21-17-9-15(5-6-16(17)13-10-23-28(12-13)7-8-30)29-19-18(26-27-29)11-22-20(25-19)24-14-3-1-2-4-14/h5-6,9-12,14,30H,1-4,7-8H2,(H,22,24,25)
InChIKeyNWONMFXUOFJCCO-UHFFFAOYSA-N
XLogP2.56
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol (CID 129094287) is 2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol is OCCn1cc(-c2ccc(-n3nnc4cnc(NC5CCCC5)nc43)cc2F)cn1.
What is the InChIKey of 2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol?
The InChIKey is NWONMFXUOFJCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O/c21-17-9-15(5-6-16(17)13-10-23-28(12-13)7-8-30)29-19-18(26-27-29)11-22-20(25-19)24-14-3-1-2-4-14/h5-6,9-12,14,30H,1-4,7-8H2,(H,22,24,25).
What are the key properties of 2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol?
2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol has a molecular weight of 408.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 129094287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).