5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine

C64H57N11S2 — CID 145245387

IUPAC5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine
SMILESC=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccc(C)s6)cccc5[nH]4)c3c2)c1)c1ccccc1.C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5ccc(C)s5)cccc4[nH]3)c2c1)CN1CCC(C)C1
InChIInChI=1S/C32H24N6S.C32H33N5S/c1-19-11-12-30(39-19)25-9-6-10-28-26(25)15-29(36-28)31-27-14-23(17-34-32(27)38-37-31)22-13-24(18-33-16-22)35-20(2)21-7-4-3-5-8-21;1-5-22(19-37-13-12-20(3)18-37)14-23(6-2)24-15-27-31(35-36-32(27)33-17-24)29-16-26-25(8-7-9-28(26)34-29)30-11-10-21(4)38-30/h3-18,35-36H,2H2,1H3,(H,34,37,38);5-11,14-17,20,34H,1,12-13,18-19H2,2-4H3,(H,33,35,36)/b;22-14+,23-6+
InChIKeyIWDIJHGXLRZJMC-GQWOCLJBSA-N
MW1044.37 g/mol
LogP16.29
Rot. Bonds13

About 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine

5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine (PubChem CID 145245387) has the molecular formula C64H57N11S2 and a molecular weight of 1044.37 g/mol. Its IUPAC name is 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine.

Molecular Properties

Compound Name5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine
PubChem CID145245387
Molecular FormulaC64H57N11S2
Molecular Weight1044.37 g/mol
Exact Mass1043.42
IUPAC Name5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine
SMILESC=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccc(C)s6)cccc5[nH]4)c3c2)c1)c1ccccc1.C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5ccc(C)s5)cccc4[nH]3)c2c1)CN1CCC(C)C1
InChIInChI=1S/C32H24N6S.C32H33N5S/c1-19-11-12-30(39-19)25-9-6-10-28-26(25)15-29(36-28)31-27-14-23(17-34-32(27)38-37-31)22-13-24(18-33-16-22)35-20(2)21-7-4-3-5-8-21;1-5-22(19-37-13-12-20(3)18-37)14-23(6-2)24-15-27-31(35-36-32(27)33-17-24)29-16-26-25(8-7-9-28(26)34-29)30-11-10-21(4)38-30/h3-18,35-36H,2H2,1H3,(H,34,37,38);5-11,14-17,20,34H,1,12-13,18-19H2,2-4H3,(H,33,35,36)/b;22-14+,23-6+
InChIKeyIWDIJHGXLRZJMC-GQWOCLJBSA-N
XLogP16.29
TPSA142.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.37
LogP ≤ 516.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine with MolForge

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Related Compounds

3-(1h-Indazol-4-yl)-7-(2-methyl-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836427
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836649
7-[2,6-difluoro-4-[(1S,4S)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49837401
2-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-N,N-dimethyl-5-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline
CID 49836646
3-(1H-indazol-4-yl)-7-(3-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836856
7-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49837197
3-(1h-Indazol-4-yl)-7-(4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 52949635
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
5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137088569
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

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine?
The IUPAC name of 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine (CID 145245387) is 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine.
What is the SMILES notation for 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine?
The canonical SMILES for 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine is C=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccc(C)s6)cccc5[nH]4)c3c2)c1)c1ccccc1.C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5ccc(C)s5)cccc4[nH]3)c2c1)CN1CCC(C)C1.
What is the InChIKey of 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine?
The InChIKey is IWDIJHGXLRZJMC-GQWOCLJBSA-N. The full InChI is InChI=1S/C32H24N6S.C32H33N5S/c1-19-11-12-30(39-19)25-9-6-10-28-26(25)15-29(36-28)31-27-14-23(17-34-32(27)38-37-31)22-13-24(18-33-16-22)35-20(2)21-7-4-3-5-8-21;1-5-22(19-37-13-12-20(3)18-37)14-23(6-2)24-15-27-31(35-36-32(27)33-17-24)29-16-26-25(8-7-9-28(26)34-29)30-11-10-21(4)38-30/h3-18,35-36H,2H2,1H3,(H,34,37,38);5-11,14-17,20,34H,1,12-13,18-19H2,2-4H3,(H,33,35,36)/b;22-14+,23-6+.
What are the key properties of 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine?
5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine has a molecular weight of 1044.37 g/mol, XLogP of 16.29, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-5-[(3-methylpyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridine;5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine is sourced from PubChem (CID 145245387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).