5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine

C26H33FN8O — CID 144622269

IUPAC5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1F)N1CCNCC1C)Nc1cc(C/C=C/C)[nH]n1
InChIInChI=1S/C26H33FN8O/c1-5-6-7-19-13-24(34-33-19)32-23(28-4)14-25(35-11-10-29-15-18(35)3)30-16-36-22-9-8-21-20(26(22)27)12-17(2)31-21/h5-6,8-9,12-14,18,29,31H,4,7,10-11,15-16H2,1-3H3,(H2,32,33,34)/b6-5+,23-14+,30-25+
InChIKeyCLWNTQWTNBYOBA-ZGCXWNJKSA-N
MW492.60 g/mol
LogP4.14
Rot. Bonds9

About 5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine

5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine (PubChem CID 144622269) has the molecular formula C26H33FN8O and a molecular weight of 492.60 g/mol. Its IUPAC name is 5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine
PubChem CID144622269
Molecular FormulaC26H33FN8O
Molecular Weight492.60 g/mol
Exact Mass492.28
IUPAC Name5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1F)N1CCNCC1C)Nc1cc(C/C=C/C)[nH]n1
InChIInChI=1S/C26H33FN8O/c1-5-6-7-19-13-24(34-33-19)32-23(28-4)14-25(35-11-10-29-15-18(35)3)30-16-36-22-9-8-21-20(26(22)27)12-17(2)31-21/h5-6,8-9,12-14,18,29,31H,4,7,10-11,15-16H2,1-3H3,(H2,32,33,34)/b6-5+,23-14+,30-25+
InChIKeyCLWNTQWTNBYOBA-ZGCXWNJKSA-N
XLogP4.14
TPSA105.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-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

N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
CID 144622326
N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
CID 144622368
N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine
CID 144622343
3-N-[(Z,3E)-3-[(4-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-1H-pyrazole-3,5-diamine;fluoromethane
CID 144711160
N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-enyl]-5-propan-2-yl-1H-pyrazol-3-amine
CID 144711056
2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]acetamide
CID 132970429
[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol
CID 90147371
(2Z,4E)-1-N-[(Z,3E)-3-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]-3-N-(methylideneamino)hexa-2,4-diene-1,3-diamine;ethane
CID 144622163
6-cyclopropyl-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 90147116
2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-4-amine
CID 118446598
2-(2,4-difluorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471074
(2E,4Z)-5-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-yl]amino]-2-methyl-5-(methylideneamino)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one
CID 135278555

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine?
The IUPAC name of 5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine (CID 144622269) is 5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine.
What is the SMILES notation for 5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine?
The canonical SMILES for 5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine is C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1F)N1CCNCC1C)Nc1cc(C/C=C/C)[nH]n1.
What is the InChIKey of 5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine?
The InChIKey is CLWNTQWTNBYOBA-ZGCXWNJKSA-N. The full InChI is InChI=1S/C26H33FN8O/c1-5-6-7-19-13-24(34-33-19)32-23(28-4)14-25(35-11-10-29-15-18(35)3)30-16-36-22-9-8-21-20(26(22)27)12-17(2)31-21/h5-6,8-9,12-14,18,29,31H,4,7,10-11,15-16H2,1-3H3,(H2,32,33,34)/b6-5+,23-14+,30-25+.
What are the key properties of 5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine?
5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine has a molecular weight of 492.60 g/mol, XLogP of 4.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-enyl]-N-[(Z,3E)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(2-methylpiperazin-1-yl)prop-1-enyl]-1H-pyrazol-3-amine is sourced from PubChem (CID 144622269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).