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

C23H22FN5O4 — CID 42391287

IUPACN-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1OC
InChIInChI=1S/C23H22FN5O4/c1-32-19-8-7-15(11-20(19)33-2)22(30)25-9-10-29-21-17(12-27-29)23(31)28(14-26-21)13-16-5-3-4-6-18(16)24/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,30)
InChIKeyIDLDJBAUBUIUDH-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.23
Rot. Bonds8

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

N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 42391287) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide
PubChem CID42391287
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC NameN-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1OC
InChIInChI=1S/C23H22FN5O4/c1-32-19-8-7-15(11-20(19)33-2)22(30)25-9-10-29-21-17(12-27-29)23(31)28(14-26-21)13-16-5-3-4-6-18(16)24/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,30)
InChIKeyIDLDJBAUBUIUDH-UHFFFAOYSA-N
XLogP2.23
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908564
N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 71962154
4-(diethylsulfamoyl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391358
2-(2-fluorophenoxy)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391341
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 42391870
2-methoxy-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908655
3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391432
3,4,5-triethoxy-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391840
5-bromo-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]furan-2-carboxamide
CID 42391361
N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-2-yloxyacetamide
CID 42391334
2,3-dimethoxy-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908664
4-tert-butyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908654

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide (CID 42391287) is N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1OC.
What is the InChIKey of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is IDLDJBAUBUIUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-32-19-8-7-15(11-20(19)33-2)22(30)25-9-10-29-21-17(12-27-29)23(31)28(14-26-21)13-16-5-3-4-6-18(16)24/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,30).
What are the key properties of N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide?
N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 451.46 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 42391287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).