4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine

C79H76F2N16O6 — CID 159442505

IUPAC4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1CCOCC1.Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1-c1ccncc1.O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C36H39NO5.C22H16FN7.C21H21FN8O/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28;23-18-6-2-1-4-15(18)13-30-22-16(5-3-9-26-22)19(29-30)21-27-12-17(20(24)28-21)14-7-10-25-11-8-14;22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-31-11-9-29/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41);1-12H,13H2,(H2,24,27,28);1-7H,8-12H2,(H4,23,24,26,27)
InChIKeyLSIQETZHMJJKJA-UHFFFAOYSA-N
MW1383.58 g/mol
LogP12.85
Rot. Bonds25

About 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine

4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine (PubChem CID 159442505) has the molecular formula C79H76F2N16O6 and a molecular weight of 1383.58 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine
PubChem CID159442505
Molecular FormulaC79H76F2N16O6
Molecular Weight1383.58 g/mol
Exact Mass1382.61
IUPAC Name4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1CCOCC1.Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1-c1ccncc1.O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C36H39NO5.C22H16FN7.C21H21FN8O/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28;23-18-6-2-1-4-15(18)13-30-22-16(5-3-9-26-22)19(29-30)21-27-12-17(20(24)28-21)14-7-10-25-11-8-14;22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-31-11-9-29/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41);1-12H,13H2,(H2,24,27,28);1-7H,8-12H2,(H4,23,24,26,27)
InChIKeyLSIQETZHMJJKJA-UHFFFAOYSA-N
XLogP12.85
TPSA303.47 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001383.58
LogP ≤ 512.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine 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

Bis(butanedioic acid);4-[7-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[(3-fluorophenyl)methoxy]benzamide
CID 137639660
(E)-4-(2-(2-(3-Methoxyquinolin-2-yl)vinyl)-8-morpholinoimidazo[1,2-b]pyridazin-3-yl)benzoic acid
CID 117728377
4-[2-[2-(5-Methoxy-2-pyridinyl)ethynyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728462
2-methoxy-4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728600
4-[2-[(E)-2-(4-methoxyquinolin-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728760
2-Methoxy-4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728802
3-methoxy-4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117729026
4-[2-[(E)-2-(6-methoxy-2-pyridinyl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117729063
(E)-N-[2-[4-amino-6-[3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl]-4-[3-[4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]propyl-methylamino]-N-methylbut-2-enamide
CID 176733057
1-[2-[2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidine-4-carboxylic acid
CID 90344710
Ethyl 1-[2-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyethyl]piperidine-4-carboxylate
CID 90344799
Ethyl 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-methylbenzoate
CID 90344995

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine (CID 159442505) is 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine is Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N1CCOCC1.Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1-c1ccncc1.O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is LSIQETZHMJJKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO5.C22H16FN7.C21H21FN8O/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28;23-18-6-2-1-4-15(18)13-30-22-16(5-3-9-26-22)19(29-30)21-27-12-17(20(24)28-21)14-7-10-25-11-8-14;22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-31-11-9-29/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41);1-12H,13H2,(H2,24,27,28);1-7H,8-12H2,(H4,23,24,26,27).
What are the key properties of 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine?
4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 1383.58 g/mol, XLogP of 12.85, 25 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-morpholin-4-ylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 159442505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).