2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole

C28H22N12S2 — CID 141013787

IUPAC2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole
SMILESc1ccc(C2(c3cccs3)N(c3nccs3)N(c3ccn[nH]3)N(c3ncccn3)C2(c2ccc[nH]2)c2ncc[nH]2)nc1
InChIInChI=1S/C28H22N12S2/c1-2-10-29-20(6-1)27(22-8-4-18-41-22)28(21-7-3-11-30-21,24-31-15-16-32-24)38(25-33-12-5-13-34-25)40(23-9-14-36-37-23)39(27)26-35-17-19-42-26/h1-19,30H,(H,31,32)(H,36,37)
InChIKeyVTWWFBRHCXPZHH-UHFFFAOYSA-N
MW590.70 g/mol
LogP4.71
Rot. Bonds7

About 2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole

2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole (PubChem CID 141013787) has the molecular formula C28H22N12S2 and a molecular weight of 590.70 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole
PubChem CID141013787
Molecular FormulaC28H22N12S2
Molecular Weight590.70 g/mol
Exact Mass590.15
IUPAC Name2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole
SMILESc1ccc(C2(c3cccs3)N(c3nccs3)N(c3ccn[nH]3)N(c3ncccn3)C2(c2ccc[nH]2)c2ncc[nH]2)nc1
InChIInChI=1S/C28H22N12S2/c1-2-10-29-20(6-1)27(22-8-4-18-41-22)28(21-7-3-11-30-21,24-31-15-16-32-24)38(25-33-12-5-13-34-25)40(23-9-14-36-37-23)39(27)26-35-17-19-42-26/h1-19,30H,(H,31,32)(H,36,37)
InChIKeyVTWWFBRHCXPZHH-UHFFFAOYSA-N
XLogP4.71
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole with MolForge

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Related Compounds

N,N-dimethyl-1-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136214328
N-[[5-[3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 137055196
N,N-dimethyl-5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 136495719
N,N-dimethyl-1-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 136213907
1-cyclopentyl-N-[[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 136214330
2-[[4-(4,5,6,8,10-Pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 136491481
4-[[4-(4,5,6,8,10-Pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 136491564
5-[[3-(4,5,6,8,10-Pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 136980219
5-[[4-(4,5,6,8,10-Pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 136980231
2-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine
CID 136214102
N,N-dimethyl-5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 136213906
2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine
CID 136213908

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole (CID 141013787) is 2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole is c1ccc(C2(c3cccs3)N(c3nccs3)N(c3ccn[nH]3)N(c3ncccn3)C2(c2ccc[nH]2)c2ncc[nH]2)nc1.
What is the InChIKey of 2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole?
The InChIKey is VTWWFBRHCXPZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N12S2/c1-2-10-29-20(6-1)27(22-8-4-18-41-22)28(21-7-3-11-30-21,24-31-15-16-32-24)38(25-33-12-5-13-34-25)40(23-9-14-36-37-23)39(27)26-35-17-19-42-26/h1-19,30H,(H,31,32)(H,36,37).
What are the key properties of 2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole?
2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole has a molecular weight of 590.70 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 141013787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).