N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide

C22H24FN5O2 — CID 16882746

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
SMILESO=C(CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)NCCC1=CCCCC1
InChIInChI=1S/C22H24FN5O2/c23-17-6-8-18(9-7-17)28-21-19(14-26-28)22(30)27(15-25-21)13-11-20(29)24-12-10-16-4-2-1-3-5-16/h4,6-9,14-15H,1-3,5,10-13H2,(H,24,29)
InChIKeyCQMHASDIRXDMSF-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.12
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide (PubChem CID 16882746) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
PubChem CID16882746
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
SMILESO=C(CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)NCCC1=CCCCC1
InChIInChI=1S/C22H24FN5O2/c23-17-6-8-18(9-7-17)28-21-19(14-26-28)22(30)27(15-25-21)13-11-20(29)24-12-10-16-4-2-1-3-5-16/h4,6-9,14-15H,1-3,5,10-13H2,(H,24,29)
InChIKeyCQMHASDIRXDMSF-UHFFFAOYSA-N
XLogP3.12
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide (CID 16882746) is N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide is O=C(CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
The InChIKey is CQMHASDIRXDMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c23-17-6-8-18(9-7-17)28-21-19(14-26-28)22(30)27(15-25-21)13-11-20(29)24-12-10-16-4-2-1-3-5-16/h4,6-9,14-15H,1-3,5,10-13H2,(H,24,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide has a molecular weight of 409.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide is sourced from PubChem (CID 16882746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).