3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

C24H22F3N5O4 — CID 40908564

IUPAC3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1OC
InChIInChI=1S/C24H22F3N5O4/c1-35-19-7-6-16(11-20(19)36-2)22(33)28-8-9-32-21-18(12-30-32)23(34)31(14-29-21)13-15-4-3-5-17(10-15)24(25,26)27/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,28,33)
InChIKeyHPUDVHZMAHWOPK-UHFFFAOYSA-N
MW501.47 g/mol
LogP3.11
Rot. Bonds8

About 3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide

3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 40908564) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID40908564
Molecular FormulaC24H22F3N5O4
Molecular Weight501.47 g/mol
Exact Mass501.16
IUPAC Name3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1OC
InChIInChI=1S/C24H22F3N5O4/c1-35-19-7-6-16(11-20(19)36-2)22(33)28-8-9-32-21-18(12-30-32)23(34)31(14-29-21)13-15-4-3-5-17(10-15)24(25,26)27/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,28,33)
InChIKeyHPUDVHZMAHWOPK-UHFFFAOYSA-N
XLogP3.11
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908558
N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3,4-dimethoxybenzamide
CID 42391287
3,4,5-trimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391975
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methoxybenzamide
CID 42391147
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-methoxybenzamide
CID 42391146
4-methyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391959
4-butyl-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 40908543
3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391978
(Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
CID 42392007
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391960
3,4-diethoxy-N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391432
3-methoxy-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908414

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 40908564) is 3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is COc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is HPUDVHZMAHWOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c1-35-19-7-6-16(11-20(19)36-2)22(33)28-8-9-32-21-18(12-30-32)23(34)31(14-29-21)13-15-4-3-5-17(10-15)24(25,26)27/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,28,33).
What are the key properties of 3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide?
3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 501.47 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 40908564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).