2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide

C23H22FN5O3 — CID 40908479

IUPAC2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCc1ccc(Cn2cnc3c(cnn3CCNC(=O)COc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C23H22FN5O3/c1-16-2-4-17(5-3-16)13-28-15-26-22-20(23(28)31)12-27-29(22)11-10-25-21(30)14-32-19-8-6-18(24)7-9-19/h2-9,12,15H,10-11,13-14H2,1H3,(H,25,30)
InChIKeyICSHXUDLRCPBFH-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.28
Rot. Bonds8

About 2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide

2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 40908479) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
PubChem CID40908479
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
SMILESCc1ccc(Cn2cnc3c(cnn3CCNC(=O)COc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C23H22FN5O3/c1-16-2-4-17(5-3-16)13-28-15-26-22-20(23(28)31)12-27-29(22)11-10-25-21(30)14-32-19-8-6-18(24)7-9-19/h2-9,12,15H,10-11,13-14H2,1H3,(H,25,30)
InChIKeyICSHXUDLRCPBFH-UHFFFAOYSA-N
XLogP2.28
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-fluorophenoxy)-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908832
N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenoxy)acetamide
CID 42391090
2,4-difluoro-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908525
2,2-dimethyl-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 40908390
methyl 2-[2-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-2-oxoethyl]benzoate
CID 42391535
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide
CID 42391400
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 42391494
N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 42391097
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 42391888
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
2-(3-methylphenoxy)-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391625

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 40908479) is 2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide is Cc1ccc(Cn2cnc3c(cnn3CCNC(=O)COc3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of 2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide?
The InChIKey is ICSHXUDLRCPBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-16-2-4-17(5-3-16)13-28-15-26-22-20(23(28)31)12-27-29(22)11-10-25-21(30)14-32-19-8-6-18(24)7-9-19/h2-9,12,15H,10-11,13-14H2,1H3,(H,25,30).
What are the key properties of 2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide?
2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 435.46 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 40908479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).