1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

C22H21FN4O3 — CID 137306260

IUPAC1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCc1ccc(C(CF)n2nc(COCc3ccccc3)c3c(=O)[nH]c(=O)[nH]c32)cc1
InChIInChI=1S/C22H21FN4O3/c1-14-7-9-16(10-8-14)18(11-23)27-20-19(21(28)25-22(29)24-20)17(26-27)13-30-12-15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3,(H2,24,25,28,29)
InChIKeyBTYGMXOLEBXUAO-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.00
Rot. Bonds7

About 1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione

1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (PubChem CID 137306260) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
PubChem CID137306260
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
SMILESCc1ccc(C(CF)n2nc(COCc3ccccc3)c3c(=O)[nH]c(=O)[nH]c32)cc1
InChIInChI=1S/C22H21FN4O3/c1-14-7-9-16(10-8-14)18(11-23)27-20-19(21(28)25-22(29)24-20)17(26-27)13-30-12-15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3,(H2,24,25,28,29)
InChIKeyBTYGMXOLEBXUAO-UHFFFAOYSA-N
XLogP3.00
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
CID 135567411
US10174037, Example 42
CID 124109025
N-(3,4-difluorophenyl)-5-hydroxy-2-(methoxymethyl)-3-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135658690
5-hydroxy-2-(methoxymethyl)-3-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135658839
5-[3-[2-(4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]-1,3,4-trimethyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 136198522
methyl 2-[(6S)-2-(methoxymethyl)-5-oxo-3-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 136807889
5-Amino-1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 124109016
5-Acetamido-3-(hydroxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109112
5-Amino-3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109213
5-Amino-3-(2-phenylmethoxyethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109470
5-Acetamido-3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109521
5-Amino-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 124111659

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The IUPAC name of 1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione (CID 137306260) is 1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is Cc1ccc(C(CF)n2nc(COCc3ccccc3)c3c(=O)[nH]c(=O)[nH]c32)cc1.
What is the InChIKey of 1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
The InChIKey is BTYGMXOLEBXUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-14-7-9-16(10-8-14)18(11-23)27-20-19(21(28)25-22(29)24-20)17(26-27)13-30-12-15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3,(H2,24,25,28,29).
What are the key properties of 1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione?
1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione has a molecular weight of 408.43 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-1-(4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137306260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).