2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole

C29H21N5OS — CID 46184037

IUPAC2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4sc5nc6ccccc6n5c4C)c23)cc1
InChIInChI=1S/C29H21N5OS/c1-18-27(36-29-31-23-10-6-7-11-24(23)33(18)29)22-16-17-30-28-25(22)26(19-12-14-21(35-2)15-13-19)32-34(28)20-8-4-3-5-9-20/h3-17H,1-2H3
InChIKeyKEEGDWQBKKTHBU-UHFFFAOYSA-N
MW487.59 g/mol
LogP6.93
Rot. Bonds4

About 2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole

2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 46184037) has the molecular formula C29H21N5OS and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID46184037
Molecular FormulaC29H21N5OS
Molecular Weight487.59 g/mol
Exact Mass487.15
IUPAC Name2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole
SMILESCOc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4sc5nc6ccccc6n5c4C)c23)cc1
InChIInChI=1S/C29H21N5OS/c1-18-27(36-29-31-23-10-6-7-11-24(23)33(18)29)22-16-17-30-28-25(22)26(19-12-14-21(35-2)15-13-19)32-34(28)20-8-4-3-5-9-20/h3-17H,1-2H3
InChIKeyKEEGDWQBKKTHBU-UHFFFAOYSA-N
XLogP6.93
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine
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N-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine
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1-[3-[[4-[6-Methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]-4,5,6,7-tetrahydroindazol-2-yl]-2-methylpropan-2-ol
CID 118684960
N-[2-(2-fluoroethyl)-4,5,6,7-tetrahydroindazol-3-yl]-4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,3-thiazol-2-amine
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4-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-N-(2-propyl-4,5,6,7-tetrahydroindazol-3-yl)-1,3-thiazol-2-amine
CID 162648939

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of 2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole (CID 46184037) is 2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for 2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole is COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4sc5nc6ccccc6n5c4C)c23)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is KEEGDWQBKKTHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5OS/c1-18-27(36-29-31-23-10-6-7-11-24(23)33(18)29)22-16-17-30-28-25(22)26(19-12-14-21(35-2)15-13-19)32-34(28)20-8-4-3-5-9-20/h3-17H,1-2H3.
What are the key properties of 2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole?
2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 487.59 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)-1-phenylpyrazolo[3,4-b]pyridin-4-yl]-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 46184037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).