2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole

C24H19BrN4O2S — CID 118623950

IUPAC2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole
SMILESCOc1ccc(Cn2nc(Br)c3c(Oc4ccc(-c5ncc(C)s5)cc4)ccnc32)cc1
InChIInChI=1S/C24H19BrN4O2S/c1-15-13-27-24(32-15)17-5-9-19(10-6-17)31-20-11-12-26-23-21(20)22(25)28-29(23)14-16-3-7-18(30-2)8-4-16/h3-13H,14H2,1-2H3
InChIKeyJAWWHJWNMOTQRS-UHFFFAOYSA-N
MW507.41 g/mol
LogP6.47
Rot. Bonds6

About 2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole

2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole (PubChem CID 118623950) has the molecular formula C24H19BrN4O2S and a molecular weight of 507.41 g/mol. Its IUPAC name is 2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole
PubChem CID118623950
Molecular FormulaC24H19BrN4O2S
Molecular Weight507.41 g/mol
Exact Mass506.04
IUPAC Name2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole
SMILESCOc1ccc(Cn2nc(Br)c3c(Oc4ccc(-c5ncc(C)s5)cc4)ccnc32)cc1
InChIInChI=1S/C24H19BrN4O2S/c1-15-13-27-24(32-15)17-5-9-19(10-6-17)31-20-11-12-26-23-21(20)22(25)28-29(23)14-16-3-7-18(30-2)8-4-16/h3-13H,14H2,1-2H3
InChIKeyJAWWHJWNMOTQRS-UHFFFAOYSA-N
XLogP6.47
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[3-(5-methyl-1,3-thiazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylic acid
CID 118623534
2-chloro-5-fluoro-3-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazolo[3,4-b]pyridin-4-yl]oxyaniline
CID 69192268
4-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyaniline
CID 59398527
4-(2-fluorophenoxy)-3-iodo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine
CID 141188425
5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d][1,3]thiazole-3-carboxylic acid
CID 126622966
(Z)-2-fluoro-3-[3-[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]phenyl]-N-methylprop-2-enamide
CID 118623653
tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
CID 118635928
4-tert-butyl-3-ethoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine
CID 90869563
N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 157090385
4-[1-[(4-methoxyphenyl)methyl]-3-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118623541
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118635892
5-(4-methoxyphenyl)-2-pyridin-4-yl-1,3-thiazole
CID 14531637

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole?
The IUPAC name of 2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole (CID 118623950) is 2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole?
The canonical SMILES for 2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole is COc1ccc(Cn2nc(Br)c3c(Oc4ccc(-c5ncc(C)s5)cc4)ccnc32)cc1.
What is the InChIKey of 2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole?
The InChIKey is JAWWHJWNMOTQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O2S/c1-15-13-27-24(32-15)17-5-9-19(10-6-17)31-20-11-12-26-23-21(20)22(25)28-29(23)14-16-3-7-18(30-2)8-4-16/h3-13H,14H2,1-2H3.
What are the key properties of 2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole?
2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole has a molecular weight of 507.41 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-5-methyl-1,3-thiazole is sourced from PubChem (CID 118623950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).