N-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide

C54H50N14OS2 — CID 145245083

IUPACN-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide
SMILES[H]/N=C(\c1nc2c(-c3cscc3-c3cc(C(/C=C(\C)NC(=O)CC(C)C)=C/NC=C)nc4c(-c5nc6c(-c7ccsc7)nccc6[nH]5)n[nH]c34)nccc2[nH]1)c1nc(C(=C/C2CC2=C)/C(C)=C\C)ccc1N
InChIInChI=1S/C54H50N14OS2/c1-8-28(5)34(21-32-19-29(32)6)39-11-10-38(55)48(61-39)44(56)53-63-41-13-16-59-46(50(41)65-53)37-26-71-25-36(37)35-22-42(33(23-57-9-2)20-30(7)60-43(69)18-27(3)4)62-51-47(35)67-68-52(51)54-64-40-12-15-58-45(49(40)66-54)31-14-17-70-24-31/h8-17,20-27,32,56-57H,2,6,18-19,55H2,1,3-5,7H3,(H,60,69)(H,63,65)(H,64,66)(H,67,68)/b28-8-,30-20+,33-23+,34-21+,56-44-
InChIKeyVLUPEXYOEWGOPP-BJXJYOMSSA-N
MW975.22 g/mol
LogP11.75
Rot. Bonds16

About N-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide

N-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide (PubChem CID 145245083) has the molecular formula C54H50N14OS2 and a molecular weight of 975.22 g/mol. Its IUPAC name is N-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide
PubChem CID145245083
Molecular FormulaC54H50N14OS2
Molecular Weight975.22 g/mol
Exact Mass974.37
IUPAC NameN-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide
SMILES[H]/N=C(\c1nc2c(-c3cscc3-c3cc(C(/C=C(\C)NC(=O)CC(C)C)=C/NC=C)nc4c(-c5nc6c(-c7ccsc7)nccc6[nH]5)n[nH]c34)nccc2[nH]1)c1nc(C(=C/C2CC2=C)/C(C)=C\C)ccc1N
InChIInChI=1S/C54H50N14OS2/c1-8-28(5)34(21-32-19-29(32)6)39-11-10-38(55)48(61-39)44(56)53-63-41-13-16-59-46(50(41)65-53)37-26-71-25-36(37)35-22-42(33(23-57-9-2)20-30(7)60-43(69)18-27(3)4)62-51-47(35)67-68-52(51)54-64-40-12-15-58-45(49(40)66-54)31-14-17-70-24-31/h8-17,20-27,32,56-57H,2,6,18-19,55H2,1,3-5,7H3,(H,60,69)(H,63,65)(H,64,66)(H,67,68)/b28-8-,30-20+,33-23+,34-21+,56-44-
InChIKeyVLUPEXYOEWGOPP-BJXJYOMSSA-N
XLogP11.75
TPSA228.60 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500975.22
LogP ≤ 511.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-methyl-N-[5-[3-(7-thiophen-2-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 136643054
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
2-piperidin-4-yl-N-[5-[3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]acetamide
CID 137312556
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-[5-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 136193654
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
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]propanamide
CID 136213912
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
N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 136214368
N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]propanamide
CID 136273256

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide?
The IUPAC name of N-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide (CID 145245083) is N-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide is [H]/N=C(\c1nc2c(-c3cscc3-c3cc(C(/C=C(\C)NC(=O)CC(C)C)=C/NC=C)nc4c(-c5nc6c(-c7ccsc7)nccc6[nH]5)n[nH]c34)nccc2[nH]1)c1nc(C(=C/C2CC2=C)/C(C)=C\C)ccc1N.
What is the InChIKey of N-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide?
The InChIKey is VLUPEXYOEWGOPP-BJXJYOMSSA-N. The full InChI is InChI=1S/C54H50N14OS2/c1-8-28(5)34(21-32-19-29(32)6)39-11-10-38(55)48(61-39)44(56)53-63-41-13-16-59-46(50(41)65-53)37-26-71-25-36(37)35-22-42(33(23-57-9-2)20-30(7)60-43(69)18-27(3)4)62-51-47(35)67-68-52(51)54-64-40-12-15-58-45(49(40)66-54)31-14-17-70-24-31/h8-17,20-27,32,56-57H,2,6,18-19,55H2,1,3-5,7H3,(H,60,69)(H,63,65)(H,64,66)(H,67,68)/b28-8-,30-20+,33-23+,34-21+,56-44-.
What are the key properties of N-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide?
N-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide has a molecular weight of 975.22 g/mol, XLogP of 11.75, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-4-[7-[4-[2-[3-amino-6-[(1E,3Z)-3-methyl-1-(2-methylidenecyclopropyl)penta-1,3-dien-2-yl]pyridine-2-carboximidoyl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-5-(ethenylamino)penta-2,4-dien-2-yl]-3-methylbutanamide is sourced from PubChem (CID 145245083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).