5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde

C27H18FN5O4 — CID 58269319

IUPAC5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde
SMILESCC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(C=O)o2)c2c(N)ncnc21
InChIInChI=1S/C27H18FN5O4/c1-14(33-27-22(26(29)30-13-31-27)23(32-33)20-10-9-17(12-34)36-20)25-21(15-5-4-6-16(28)11-15)24(35)18-7-2-3-8-19(18)37-25/h2-14H,1H3,(H2,29,30,31)
InChIKeyFBQFWYFUWNBDDW-UHFFFAOYSA-N
MW495.47 g/mol
LogP5.00
Rot. Bonds5

About 5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde

5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde (PubChem CID 58269319) has the molecular formula C27H18FN5O4 and a molecular weight of 495.47 g/mol. Its IUPAC name is 5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde
PubChem CID58269319
Molecular FormulaC27H18FN5O4
Molecular Weight495.47 g/mol
Exact Mass495.13
IUPAC Name5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde
SMILESCC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(C=O)o2)c2c(N)ncnc21
InChIInChI=1S/C27H18FN5O4/c1-14(33-27-22(26(29)30-13-31-27)23(32-33)20-10-9-17(12-34)36-20)25-21(15-5-4-6-16(28)11-15)24(35)18-7-2-3-8-19(18)37-25/h2-14H,1H3,(H2,29,30,31)
InChIKeyFBQFWYFUWNBDDW-UHFFFAOYSA-N
XLogP5.00
TPSA130.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde?
The IUPAC name of 5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde (CID 58269319) is 5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde?
The canonical SMILES for 5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde is CC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(C=O)o2)c2c(N)ncnc21.
What is the InChIKey of 5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde?
The InChIKey is FBQFWYFUWNBDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN5O4/c1-14(33-27-22(26(29)30-13-31-27)23(32-33)20-10-9-17(12-34)36-20)25-21(15-5-4-6-16(28)11-15)24(35)18-7-2-3-8-19(18)37-25/h2-14H,1H3,(H2,29,30,31).
What are the key properties of 5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde?
5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde has a molecular weight of 495.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]furan-2-carbaldehyde is sourced from PubChem (CID 58269319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).