(Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide

C22H29FN8O — CID 144711022

IUPAC(Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1F)NCCN(C)C)Nc1cc(C)[nH]n1
InChIInChI=1S/C22H29FN8O/c1-14-10-16-17(27-14)6-7-18(22(16)23)32-13-26-20(25-8-9-31(4)5)12-19(24-3)28-21-11-15(2)29-30-21/h6-7,10-12,27H,3,8-9,13H2,1-2,4-5H3,(H,25,26)(H2,28,29,30)/b19-12+
InChIKeySDZOVUQBTLWTMK-XDHOZWIPSA-N
MW440.53 g/mol
LogP3.19
Rot. Bonds10

About (Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide

(Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide (PubChem CID 144711022) has the molecular formula C22H29FN8O and a molecular weight of 440.53 g/mol. Its IUPAC name is (Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide.

Molecular Properties

Compound Name(Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide
PubChem CID144711022
Molecular FormulaC22H29FN8O
Molecular Weight440.53 g/mol
Exact Mass440.24
IUPAC Name(Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide
SMILESC=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1F)NCCN(C)C)Nc1cc(C)[nH]n1
InChIInChI=1S/C22H29FN8O/c1-14-10-16-17(27-14)6-7-18(22(16)23)32-13-26-20(25-8-9-31(4)5)12-19(24-3)28-21-11-15(2)29-30-21/h6-7,10-12,27H,3,8-9,13H2,1-2,4-5H3,(H,25,26)(H2,28,29,30)/b19-12+
InChIKeySDZOVUQBTLWTMK-XDHOZWIPSA-N
XLogP3.19
TPSA105.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.19
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'}

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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-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-methyl-1H-pyrazol-3-amine
CID 144710963
N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine
CID 144711191
N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine
CID 144711205
N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine
CID 144711089
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
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-chloro-2-methyl-1H-indol-5-yl)oxymethylimino]-3-(3-methoxypyrrolidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine
CID 144622318
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]-3-(4-fluoropiperidin-1-yl)-1-(methylideneamino)prop-1-enyl]-5-[(E)-prop-1-enyl]-1H-pyrazol-3-amine
CID 144622343
(Z,3E)-N-[(Z)-3-cyclopropyl-1-(methylideneamino)oxyprop-1-enyl]-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-(4-methylpiperazin-1-yl)prop-1-en-1-amine
CID 144711064
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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide?
The IUPAC name of (Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide (CID 144711022) is (Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide.
What is the SMILES notation for (Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide?
The canonical SMILES for (Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide is C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1F)NCCN(C)C)Nc1cc(C)[nH]n1.
What is the InChIKey of (Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide?
The InChIKey is SDZOVUQBTLWTMK-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H29FN8O/c1-14-10-16-17(27-14)6-7-18(22(16)23)32-13-26-20(25-8-9-31(4)5)12-19(24-3)28-21-11-15(2)29-30-21/h6-7,10-12,27H,3,8-9,13H2,1-2,4-5H3,(H,25,26)(H2,28,29,30)/b19-12+.
What are the key properties of (Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide?
(Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide has a molecular weight of 440.53 g/mol, XLogP of 3.19, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(dimethylamino)ethyl]-N'-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethyl]-3-(methylideneamino)-3-[(5-methyl-1H-pyrazol-3-yl)amino]prop-2-enimidamide is sourced from PubChem (CID 144711022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).