3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide

C27H23F2N7O4S — CID 66634917

IUPAC3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide
SMILESCOc1ccc(CN2c3nc(-c4nn(Cc5ccccc5F)c5ncc(F)cc45)ncc3N(C)S2(=O)=O)c(OC)c1
InChIInChI=1S/C27H23F2N7O4S/c1-34-22-13-30-25(32-27(22)36(41(34,37)38)15-17-8-9-19(39-2)11-23(17)40-3)24-20-10-18(28)12-31-26(20)35(33-24)14-16-6-4-5-7-21(16)29/h4-13H,14-15H2,1-3H3
InChIKeyQQZVPWZTADEZGT-UHFFFAOYSA-N
MW579.59 g/mol
LogP3.93
Rot. Bonds7

About 3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide

3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide (PubChem CID 66634917) has the molecular formula C27H23F2N7O4S and a molecular weight of 579.59 g/mol. Its IUPAC name is 3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide.

Molecular Properties

Compound Name3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide
PubChem CID66634917
Molecular FormulaC27H23F2N7O4S
Molecular Weight579.59 g/mol
Exact Mass579.15
IUPAC Name3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide
SMILESCOc1ccc(CN2c3nc(-c4nn(Cc5ccccc5F)c5ncc(F)cc45)ncc3N(C)S2(=O)=O)c(OC)c1
InChIInChI=1S/C27H23F2N7O4S/c1-34-22-13-30-25(32-27(22)36(41(34,37)38)15-17-8-9-19(39-2)11-23(17)40-3)24-20-10-18(28)12-31-26(20)35(33-24)14-16-6-4-5-7-21(16)29/h4-13H,14-15H2,1-3H3
InChIKeyQQZVPWZTADEZGT-UHFFFAOYSA-N
XLogP3.93
TPSA115.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.59
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3,5-dimethoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766934
4-(4-Fluoro-2-methoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
CID 74767286
2-[2-(2-Methoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 118525854
US11312719, Example 74
CID 164607493
N-(2,4-difluorophenyl)-3-(2-methoxy-5-(3-(4-methylpiperazin-1-yl)propyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 44406214
N-(3,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
CID 56665485
3-[(4-Methoxyphenyl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
CID 70677533
(3S)-1-[6-[6-(2-fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-N,N-dimethylpyrrolidin-3-amine
CID 162661880
6-(2-Fluoro-6-methoxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridine
CID 162666705
6-(2-Fluoro-6-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolo[4,3-c]pyridine
CID 162668670
2-(2,4-Dimethoxyphenyl)-7-(4-propan-2-ylpiperazin-1-yl)-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine
CID 168276153
3-(2,4-dimethoxyphenyl)-N-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 59662582

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide?
The IUPAC name of 3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide (CID 66634917) is 3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide.
What is the SMILES notation for 3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide?
The canonical SMILES for 3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide is COc1ccc(CN2c3nc(-c4nn(Cc5ccccc5F)c5ncc(F)cc45)ncc3N(C)S2(=O)=O)c(OC)c1.
What is the InChIKey of 3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide?
The InChIKey is QQZVPWZTADEZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O4S/c1-34-22-13-30-25(32-27(22)36(41(34,37)38)15-17-8-9-19(39-2)11-23(17)40-3)24-20-10-18(28)12-31-26(20)35(33-24)14-16-6-4-5-7-21(16)29/h4-13H,14-15H2,1-3H3.
What are the key properties of 3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide?
3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide has a molecular weight of 579.59 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethoxyphenyl)methyl]-5-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine 2,2-dioxide is sourced from PubChem (CID 66634917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).