3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide

C24H18FN5O2S — CID 55874772

IUPAC3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(NCc1ccco1)c1cccc(CSc2ncnc3c2cnn3-c2ccc(F)cc2)c1
InChIInChI=1S/C24H18FN5O2S/c25-18-6-8-19(9-7-18)30-22-21(13-29-30)24(28-15-27-22)33-14-16-3-1-4-17(11-16)23(31)26-12-20-5-2-10-32-20/h1-11,13,15H,12,14H2,(H,26,31)
InChIKeyKXRLWIUGZGVSQO-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.77
Rot. Bonds7

About 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide

3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 55874772) has the molecular formula C24H18FN5O2S and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID55874772
Molecular FormulaC24H18FN5O2S
Molecular Weight459.51 g/mol
Exact Mass459.12
IUPAC Name3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(NCc1ccco1)c1cccc(CSc2ncnc3c2cnn3-c2ccc(F)cc2)c1
InChIInChI=1S/C24H18FN5O2S/c25-18-6-8-19(9-7-18)30-22-21(13-29-30)24(28-15-27-22)33-14-16-3-1-4-17(11-16)23(31)26-12-20-5-2-10-32-20/h1-11,13,15H,12,14H2,(H,26,31)
InChIKeyKXRLWIUGZGVSQO-UHFFFAOYSA-N
XLogP4.77
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
CID 55861691
3-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 83278313
N-(furan-2-ylmethyl)-3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 47061692
N-[(4-fluorophenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653470
N-(furan-2-ylmethyl)-3-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
CID 60529543
3-[[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111164997
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-propylacetamide
CID 18561807
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 60529425
1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
2-[(3-fluorophenyl)methylsulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 51168945
4-[4-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide
CID 55998047
3-[[[2-(2-fluorophenoxy)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 55847820

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide (CID 55874772) is 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is O=C(NCc1ccco1)c1cccc(CSc2ncnc3c2cnn3-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is KXRLWIUGZGVSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2S/c25-18-6-8-19(9-7-18)30-22-21(13-29-30)24(28-15-27-22)33-14-16-3-1-4-17(11-16)23(31)26-12-20-5-2-10-32-20/h1-11,13,15H,12,14H2,(H,26,31).
What are the key properties of 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide?
3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 459.51 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 55874772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).