4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine

C22H16ClFN4O — CID 88879458

IUPAC4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine
SMILESCC(C1=C(c2cccc(F)c2)Cc2ccccc2O1)n1ncc2c(Cl)ncnc21
InChIInChI=1S/C22H16ClFN4O/c1-13(28-22-18(11-27-28)21(23)25-12-26-22)20-17(14-6-4-7-16(24)9-14)10-15-5-2-3-8-19(15)29-20/h2-9,11-13H,10H2,1H3
InChIKeyXAVIABCQRONTCJ-UHFFFAOYSA-N
MW406.85 g/mol
LogP5.23
Rot. Bonds3

About 4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine

4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 88879458) has the molecular formula C22H16ClFN4O and a molecular weight of 406.85 g/mol. Its IUPAC name is 4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine
PubChem CID88879458
Molecular FormulaC22H16ClFN4O
Molecular Weight406.85 g/mol
Exact Mass406.10
IUPAC Name4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine
SMILESCC(C1=C(c2cccc(F)c2)Cc2ccccc2O1)n1ncc2c(Cl)ncnc21
InChIInChI=1S/C22H16ClFN4O/c1-13(28-22-18(11-27-28)21(23)25-12-26-22)20-17(14-6-4-7-16(24)9-14)10-15-5-2-3-8-19(15)29-20/h2-9,11-13H,10H2,1H3
InChIKeyXAVIABCQRONTCJ-UHFFFAOYSA-N
XLogP5.23
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.85
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine (CID 88879458) is 4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine is CC(C1=C(c2cccc(F)c2)Cc2ccccc2O1)n1ncc2c(Cl)ncnc21.
What is the InChIKey of 4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is XAVIABCQRONTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O/c1-13(28-22-18(11-27-28)21(23)25-12-26-22)20-17(14-6-4-7-16(24)9-14)10-15-5-2-3-8-19(15)29-20/h2-9,11-13H,10H2,1H3.
What are the key properties of 4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine?
4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 406.85 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[1-[3-(3-fluorophenyl)-4H-chromen-2-yl]ethyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 88879458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).