N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine

C34H38FN9 — CID 145253113

IUPACN-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1nc(-c2n[nH]c3ccc(-c4cncc(NC(=C)CCC)c4)nc23)[nH]c1C
InChIInChI=1S/C34H38FN9/c1-7-9-21(3)38-27-17-24(19-36-20-27)29-11-12-30-32(40-29)33(43-42-30)34-39-22(4)31(41-34)28(10-8-2)23-15-25(35)18-26(16-23)37-13-14-44(5)6/h8,10-12,15-20,37-38H,2-3,7,9,13-14H2,1,4-6H3,(H,39,41)(H,42,43)/b28-10-
InChIKeyQXRJREGWFJYVHK-LGUSAWBASA-N
MW591.74 g/mol
LogP7.17
Rot. Bonds13

About N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145253113) has the molecular formula C34H38FN9 and a molecular weight of 591.74 g/mol. Its IUPAC name is N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID145253113
Molecular FormulaC34H38FN9
Molecular Weight591.74 g/mol
Exact Mass591.32
IUPAC NameN-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1nc(-c2n[nH]c3ccc(-c4cncc(NC(=C)CCC)c4)nc23)[nH]c1C
InChIInChI=1S/C34H38FN9/c1-7-9-21(3)38-27-17-24(19-36-20-27)29-11-12-30-32(40-29)33(43-42-30)34-39-22(4)31(41-34)28(10-8-2)23-15-25(35)18-26(16-23)37-13-14-44(5)6/h8,10-12,15-20,37-38H,2-3,7,9,13-14H2,1,4-6H3,(H,39,41)(H,42,43)/b28-10-
InChIKeyQXRJREGWFJYVHK-LGUSAWBASA-N
XLogP7.17
TPSA110.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine 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-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(4-methylpent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145251256
N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane
CID 145253078
N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145038411
N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane
CID 145252983
N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 145253319
2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
CID 145038200
N-[3-[2-[5-[5-(1-cyclopropylethenylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145251122
5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine
CID 145251955
3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridine
CID 145253097
N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145251606
N-[3-[2-[5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145251129
N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137086946

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 145253113) is N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine is C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1nc(-c2n[nH]c3ccc(-c4cncc(NC(=C)CCC)c4)nc23)[nH]c1C.
What is the InChIKey of N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is QXRJREGWFJYVHK-LGUSAWBASA-N. The full InChI is InChI=1S/C34H38FN9/c1-7-9-21(3)38-27-17-24(19-36-20-27)29-11-12-30-32(40-29)33(43-42-30)34-39-22(4)31(41-34)28(10-8-2)23-15-25(35)18-26(16-23)37-13-14-44(5)6/h8,10-12,15-20,37-38H,2-3,7,9,13-14H2,1,4-6H3,(H,39,41)(H,42,43)/b28-10-.
What are the key properties of N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 591.74 g/mol, XLogP of 7.17, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145253113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).