3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

C25H26FN5O4 — CID 42391432

IUPAC3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccc(F)cc4)cnc32)cc1OCC
InChIInChI=1S/C25H26FN5O4/c1-3-34-21-10-7-18(13-22(21)35-4-2)24(32)27-11-12-31-23-20(14-29-31)25(33)30(16-28-23)15-17-5-8-19(26)9-6-17/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3,(H,27,32)
InChIKeyAWLGENRVIKUZQE-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.01
Rot. Bonds10

About 3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 42391432) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is 3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID42391432
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Name3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccc(F)cc4)cnc32)cc1OCC
InChIInChI=1S/C25H26FN5O4/c1-3-34-21-10-7-18(13-22(21)35-4-2)24(32)27-11-12-31-23-20(14-29-31)25(33)30(16-28-23)15-17-5-8-19(26)9-6-17/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3,(H,27,32)
InChIKeyAWLGENRVIKUZQE-UHFFFAOYSA-N
XLogP3.01
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4,5-triethoxybenzamide
CID 41231760
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
CID 42391455
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide
CID 42391400
2,4-dichloro-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391446
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-ethoxynaphthalene-1-carboxamide
CID 41231862
N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 42391287
2,4-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908525
3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908789
3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908564
3-methoxy-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908414
3,4,5-triethoxy-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391840
2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908479

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 42391432) is 3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is CCOc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccc(F)cc4)cnc32)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is AWLGENRVIKUZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-3-34-21-10-7-18(13-22(21)35-4-2)24(32)27-11-12-31-23-20(14-29-31)25(33)30(16-28-23)15-17-5-8-19(26)9-6-17/h5-10,13-14,16H,3-4,11-12,15H2,1-2H3,(H,27,32).
What are the key properties of 3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 479.51 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 42391432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).