N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C38H44FN7 — CID 137034159

IUPACN-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1cc(-c2[nH]nc3ncc(C(/C=C(\C=C)NC(=C)C4CCC4)=C/C)cc23)[nH]c1C
InChIInChI=1S/C38H44FN7/c1-8-12-33(28-17-30(39)21-32(19-28)40-15-16-46(6)7)34-22-36(43-25(34)5)37-35-20-29(23-41-38(35)45-44-37)26(9-2)18-31(10-3)42-24(4)27-13-11-14-27/h8-10,12,17-23,27,40,42-43H,1,3-4,11,13-16H2,2,5-7H3,(H,41,44,45)/b26-9+,31-18+,33-12-
InChIKeyWCDBINNFLFWNSY-FJJLHXSJSA-N
MW617.82 g/mol
LogP8.37
Rot. Bonds14

About N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137034159) has the molecular formula C38H44FN7 and a molecular weight of 617.82 g/mol. Its IUPAC name is N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137034159
Molecular FormulaC38H44FN7
Molecular Weight617.82 g/mol
Exact Mass617.36
IUPAC NameN-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1cc(-c2[nH]nc3ncc(C(/C=C(\C=C)NC(=C)C4CCC4)=C/C)cc23)[nH]c1C
InChIInChI=1S/C38H44FN7/c1-8-12-33(28-17-30(39)21-32(19-28)40-15-16-46(6)7)34-22-36(43-25(34)5)37-35-20-29(23-41-38(35)45-44-37)26(9-2)18-31(10-3)42-24(4)27-13-11-14-27/h8-10,12,17-23,27,40,42-43H,1,3-4,11,13-16H2,2,5-7H3,(H,41,44,45)/b26-9+,31-18+,33-12-
InChIKeyWCDBINNFLFWNSY-FJJLHXSJSA-N
XLogP8.37
TPSA84.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.82
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine
CID 145250370
N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145246863
N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 145250856
N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 145250482
N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane
CID 145250481
(3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145250435
(3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(4-pyridin-3-yl-1H-indol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 154654848
N-[3-[2-[5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137087892
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-[3-[2-[5-[(2E,4E)-5-(ethylaminomethyl)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145248592
(2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine
CID 145038289
3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine
CID 145245529

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 137034159) is N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1cc(-c2[nH]nc3ncc(C(/C=C(\C=C)NC(=C)C4CCC4)=C/C)cc23)[nH]c1C.
What is the InChIKey of N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is WCDBINNFLFWNSY-FJJLHXSJSA-N. The full InChI is InChI=1S/C38H44FN7/c1-8-12-33(28-17-30(39)21-32(19-28)40-15-16-46(6)7)34-22-36(43-25(34)5)37-35-20-29(23-41-38(35)45-44-37)26(9-2)18-31(10-3)42-24(4)27-13-11-14-27/h8-10,12,17-23,27,40,42-43H,1,3-4,11,13-16H2,2,5-7H3,(H,41,44,45)/b26-9+,31-18+,33-12-.
What are the key properties of N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 617.82 g/mol, XLogP of 8.37, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1Z)-1-[5-[5-[(2E,4E)-5-(1-cyclobutylethenylamino)hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137034159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).